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Identification
NameMethantheline
Accession NumberDB00940  (APRD00751)
TypeSmall Molecule
GroupsApproved
DescriptionMethantheline is a synthetic antispasmodic. Antispasmodics are used to relieve cramps or spasms of the stomach, intestines, and bladder. Methantheline is used to treat intestine or stomach ulcers (peptic ulcer disease), intestine problems (irritable bowel syndrome), pancreatitis, gastritis, biliary dyskinesia, pylorosplasm, or urinary problems (reflex neurogenic bladder in children).
Structure
Thumb
Synonyms
Methantheline
Methanthelinium
Methanthelinum
External Identifiers
  • MTB 51
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International Brands
NameCompany
BanthineNot Available
VagantinNot Available
Brand mixturesNot Available
Salts
Name/CASStructureProperties
Methantheline Bromide
Thumb
  • InChI Key: PQMWYJDJHJQZDE-UHFFFAOYSA-M
  • Monoisotopic Mass: 419.10960635
  • Average Mass: 420.34
DBSALT000228
Categories
UNII36EI79TX7I
CAS number5818-17-7
WeightAverage: 340.436
Monoisotopic: 340.191268703
Chemical FormulaC21H26NO3
InChI KeyGZHFODJQISUKAY-UHFFFAOYSA-N
InChI
InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1
IUPAC Name
diethyl(methyl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium
SMILES
CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12
Pharmacology
IndicationFor the treatment of peptic ulcer disease, irritable bowel syndrome, pancreatitis, gastritis, biliary dyskinesia, pylorosplasm, and reflex neurogenic bladder in children.
Structured Indications Not Available
PharmacodynamicsMethantheline is a synthetic quarternary ammonium antimuscarinic used to relieve cramps or spasms of the stomach, intestines, and bladder. It can be used together with antacids or other medicines, such as H2-receptor antagonists, in the treatment of peptic ulcer. Methantheline inhibits muscarinic actions at postganglionic parasympathetic neuroeffector sites.
Mechanism of actionMethantheline inhibits the muscarinic actions of acetylcholine on structures innervated by postganglionic cholinergic nerves as well as on smooth muscles that respond to acetylcholine but lack cholinergic innervation. These postganglionic receptor sites are present in the autonomic effector cells of the smooth muscle, cardiac muscle, sinoatrial and atrioventricular nodes, and exocrine glands. Depending on the dose, anticholinergics may reduce the motility and secretory activity of the gastrointestinal system, and the tone of the ureter and urinary bladder and may have a slight relaxant action on the bile ducts and gallbladder.
TargetKindPharmacological actionActionsOrganismUniProt ID
Muscarinic acetylcholine receptor M1Proteinunknown
antagonist
HumanP11229 details
Histamine H2 receptorProteinyes
antagonist
HumanP25021 details
Related Articles
AbsorptionRapidly absorbed.
Volume of distributionNot Available
Protein bindingNot Available
Metabolism

Hepatic, by enzymatic hydrolysis.

Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicitySymptoms of overdose: blurred vision (continuing) or changes in near vision, clumsiness or unsteadiness, confusion, convulsions, difficulty in breathing, muscle weakness (severe), or tiredness (severe), dizziness, drowsiness (severe), dryness of mouth, nose, or throat (severe), fast heartbeat, fever, hallucinations, slurred speech, unusual excitement, nervousness, restlessness, or irritability, unusual warmth, dryness, and flushing of skin.
Affected organisms
  • Humans and other mammals
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug Interactions
DrugInteractionDrug group
1,10-PhenanthrolineThe therapeutic efficacy of Methantheline can be decreased when used in combination with 1,10-Phenanthroline.Experimental
AclidiniumAclidinium may increase the anticholinergic activities of Methantheline.Approved
AlfentanilThe risk or severity of adverse effects can be increased when Methantheline is combined with Alfentanil.Approved, Illicit
AlphacetylmethadolThe risk or severity of adverse effects can be increased when Methantheline is combined with Alphacetylmethadol.Experimental, Illicit
AmbenoniumThe therapeutic efficacy of Methantheline can be decreased when used in combination with Ambenonium.Approved
Anisotropine MethylbromideThe risk or severity of adverse effects can be increased when Anisotropine Methylbromide is combined with Methantheline.Approved
AtazanavirThe serum concentration of Atazanavir can be decreased when it is combined with Methantheline.Approved, Investigational
Atracurium besylateThe risk or severity of adverse effects can be increased when Atracurium besylate is combined with Methantheline.Approved
AtropineThe risk or severity of adverse effects can be increased when Atropine is combined with Methantheline.Approved, Vet Approved
BenactyzineThe risk or severity of adverse effects can be increased when Methantheline is combined with Benactyzine.Withdrawn
BendroflumethiazideThe serum concentration of Bendroflumethiazide can be increased when it is combined with Methantheline.Approved
BenzatropineThe risk or severity of adverse effects can be increased when Benzatropine is combined with Methantheline.Approved
BezitramideThe risk or severity of adverse effects can be increased when Methantheline is combined with Bezitramide.Experimental, Illicit, Withdrawn
BiperidenThe risk or severity of adverse effects can be increased when Biperiden is combined with Methantheline.Approved
BosutinibThe serum concentration of Bosutinib can be decreased when it is combined with Methantheline.Approved
Botulinum Toxin Type AMethantheline may increase the anticholinergic activities of Botulinum Toxin Type A.Approved, Investigational
Botulinum Toxin Type BMethantheline may increase the anticholinergic activities of Botulinum Toxin Type B.Approved
BuprenorphineThe risk or severity of adverse effects can be increased when Methantheline is combined with Buprenorphine.Approved, Illicit, Investigational, Vet Approved
ButorphanolThe risk or severity of adverse effects can be increased when Methantheline is combined with Butorphanol.Approved, Illicit, Vet Approved
CarfentanilThe risk or severity of adverse effects can be increased when Methantheline is combined with Carfentanil.Illicit, Vet Approved
CefditorenThe serum concentration of Cefditoren can be decreased when it is combined with Methantheline.Approved
CefpodoximeMethantheline can cause a decrease in the absorption of Cefpodoxime resulting in a reduced serum concentration and potentially a decrease in efficacy.Approved, Vet Approved
CefuroximeMethantheline can cause a decrease in the absorption of Cefuroxime resulting in a reduced serum concentration and potentially a decrease in efficacy.Approved
ChlorothiazideThe serum concentration of Chlorothiazide can be increased when it is combined with Methantheline.Approved, Vet Approved
ChlorphenoxamineThe risk or severity of adverse effects can be increased when Methantheline is combined with Chlorphenoxamine.Withdrawn
ChlorthalidoneThe serum concentration of Chlorthalidone can be increased when it is combined with Methantheline.Approved
CimetropiumMethantheline may increase the anticholinergic activities of Cimetropium.Experimental
CodeineThe risk or severity of adverse effects can be increased when Methantheline is combined with Codeine.Approved, Illicit
CoumaphosThe therapeutic efficacy of Methantheline can be decreased when used in combination with Coumaphos.Vet Approved
CyclopentolateThe risk or severity of adverse effects can be increased when Methantheline is combined with Cyclopentolate.Approved
CysteamineThe therapeutic efficacy of Cysteamine can be decreased when used in combination with Methantheline.Approved, Investigational
DabrafenibThe serum concentration of Dabrafenib can be decreased when it is combined with Methantheline.Approved
DarifenacinThe risk or severity of adverse effects can be increased when Darifenacin is combined with Methantheline.Approved, Investigational
DasatinibMethantheline can cause a decrease in the absorption of Dasatinib resulting in a reduced serum concentration and potentially a decrease in efficacy.Approved, Investigational
DecamethoniumThe therapeutic efficacy of Methantheline can be decreased when used in combination with Decamethonium.Approved
DelavirdineThe serum concentration of Delavirdine can be decreased when it is combined with Methantheline.Approved
DemecariumThe therapeutic efficacy of Methantheline can be decreased when used in combination with Demecarium.Approved
DesloratadineThe risk or severity of adverse effects can be increased when Methantheline is combined with Desloratadine.Approved, Investigational
DexetimideThe risk or severity of adverse effects can be increased when Methantheline is combined with Dexetimide.Withdrawn
DexmethylphenidateMethantheline can cause an increase in the absorption of Dexmethylphenidate resulting in an increased serum concentration and potentially a worsening of adverse effects.Approved
DextromoramideThe risk or severity of adverse effects can be increased when Methantheline is combined with Dextromoramide.Experimental, Illicit
DextropropoxypheneThe risk or severity of adverse effects can be increased when Methantheline is combined with Dextropropoxyphene.Approved, Illicit, Withdrawn
DezocineThe risk or severity of adverse effects can be increased when Methantheline is combined with Dezocine.Approved
DichlorvosThe therapeutic efficacy of Methantheline can be decreased when used in combination with Dichlorvos.Vet Approved
DicyclomineThe risk or severity of adverse effects can be increased when Dicyclomine is combined with Methantheline.Approved
DihydrocodeineThe risk or severity of adverse effects can be increased when Methantheline is combined with Dihydrocodeine.Approved, Illicit
DihydroetorphineThe risk or severity of adverse effects can be increased when Methantheline is combined with Dihydroetorphine.Experimental, Illicit
DihydromorphineThe risk or severity of adverse effects can be increased when Methantheline is combined with Dihydromorphine.Experimental, Illicit
DiphenoxylateThe risk or severity of adverse effects can be increased when Methantheline is combined with Diphenoxylate.Approved, Illicit
DonepezilThe therapeutic efficacy of Methantheline can be decreased when used in combination with Donepezil.Approved
DPDPEThe risk or severity of adverse effects can be increased when Methantheline is combined with DPDPE.Investigational
DronabinolMethantheline may increase the tachycardic activities of Dronabinol.Approved, Illicit
EchothiophateThe therapeutic efficacy of Methantheline can be decreased when used in combination with Echothiophate.Approved
EdrophoniumThe therapeutic efficacy of Methantheline can be decreased when used in combination with Edrophonium.Approved
EluxadolineMethantheline may increase the constipating activities of Eluxadoline.Approved
ErlotinibThe serum concentration of Erlotinib can be decreased when it is combined with Methantheline.Approved, Investigational
EthopropazineThe risk or severity of adverse effects can be increased when Ethopropazine is combined with Methantheline.Approved
EthylmorphineThe risk or severity of adverse effects can be increased when Methantheline is combined with Ethylmorphine.Approved, Illicit
EtorphineThe risk or severity of adverse effects can be increased when Methantheline is combined with Etorphine.Illicit, Vet Approved
FentanylThe risk or severity of adverse effects can be increased when Methantheline is combined with Fentanyl.Approved, Illicit, Investigational, Vet Approved
FenthionThe therapeutic efficacy of Methantheline can be decreased when used in combination with Fenthion.Vet Approved
Ferric CarboxymaltoseMethantheline can cause a decrease in the absorption of Ferric Carboxymaltose resulting in a reduced serum concentration and potentially a decrease in efficacy.Approved
Ferric CitrateMethantheline can cause a decrease in the absorption of Ferric Citrate resulting in a reduced serum concentration and potentially a decrease in efficacy.Approved
Ferric pyrophosphateMethantheline can cause a decrease in the absorption of Ferric pyrophosphate resulting in a reduced serum concentration and potentially a decrease in efficacy.Approved
FesoterodineThe risk or severity of adverse effects can be increased when Methantheline is combined with Fesoterodine.Approved
FosamprenavirThe serum concentration of Fosamprenavir can be decreased when it is combined with Methantheline.Approved
GalantamineThe therapeutic efficacy of Methantheline can be decreased when used in combination with Galantamine.Approved
Gallamine TriethiodideThe risk or severity of adverse effects can be increased when Gallamine Triethiodide is combined with Methantheline.Approved
GefitinibThe serum concentration of Gefitinib can be decreased when it is combined with Methantheline.Approved, Investigational
Ginkgo bilobaThe therapeutic efficacy of Methantheline can be decreased when used in combination with Ginkgo biloba.Approved, Nutraceutical
Glucagon recombinantThe risk or severity of adverse effects can be increased when Methantheline is combined with Glucagon recombinant.Approved
GlycopyrroniumMethantheline may increase the anticholinergic activities of Glycopyrronium.Approved, Investigational, Vet Approved
HeroinThe risk or severity of adverse effects can be increased when Methantheline is combined with Heroin.Approved, Illicit
HexamethoniumThe risk or severity of adverse effects can be increased when Methantheline is combined with Hexamethonium.Experimental
HomatropineThe risk or severity of adverse effects can be increased when Methantheline is combined with Homatropine.Approved
Huperzine AThe therapeutic efficacy of Methantheline can be decreased when used in combination with Huperzine A.Investigational
HydrochlorothiazideThe serum concentration of Hydrochlorothiazide can be increased when it is combined with Methantheline.Approved, Vet Approved
HydrocodoneThe risk or severity of adverse effects can be increased when Methantheline is combined with Hydrocodone.Approved, Illicit
HydroflumethiazideThe serum concentration of Hydroflumethiazide can be increased when it is combined with Methantheline.Approved
HydromorphoneThe risk or severity of adverse effects can be increased when Methantheline is combined with Hydromorphone.Approved, Illicit
HyoscyamineThe risk or severity of adverse effects can be increased when Hyoscyamine is combined with Methantheline.Approved
IndapamideThe serum concentration of Indapamide can be increased when it is combined with Methantheline.Approved
IndinavirThe serum concentration of Indinavir can be decreased when it is combined with Methantheline.Approved
Ipratropium bromideThe risk or severity of adverse effects can be increased when Ipratropium bromide is combined with Methantheline.Approved
IronMethantheline can cause a decrease in the absorption of Iron resulting in a reduced serum concentration and potentially a decrease in efficacy.Approved
Iron DextranMethantheline can cause a decrease in the absorption of Iron Dextran resulting in a reduced serum concentration and potentially a decrease in efficacy.Approved, Vet Approved
Iron saccharateMethantheline can cause a decrease in the absorption of Iron saccharate resulting in a reduced serum concentration and potentially a decrease in efficacy.Approved
IsoflurophateThe therapeutic efficacy of Methantheline can be decreased when used in combination with Isoflurophate.Approved, Withdrawn
ItoprideThe therapeutic efficacy of Itopride can be decreased when used in combination with Methantheline.Investigational
ItraconazoleThe serum concentration of Itraconazole can be decreased when it is combined with Methantheline.Approved, Investigational
KetobemidoneThe risk or severity of adverse effects can be increased when Methantheline is combined with Ketobemidone.Approved
KetoconazoleThe serum concentration of Ketoconazole can be decreased when it is combined with Methantheline.Approved, Investigational
LedipasvirThe serum concentration of Ledipasvir can be decreased when it is combined with Methantheline.Approved
Levomethadyl AcetateThe risk or severity of adverse effects can be increased when Methantheline is combined with Levomethadyl Acetate.Approved
LevorphanolThe risk or severity of adverse effects can be increased when Methantheline is combined with Levorphanol.Approved
LofentanilThe risk or severity of adverse effects can be increased when Methantheline is combined with Lofentanil.Illicit
MalathionThe therapeutic efficacy of Methantheline can be decreased when used in combination with Malathion.Approved, Investigational
MecamylamineThe risk or severity of adverse effects can be increased when Mecamylamine is combined with Methantheline.Approved
MefloquineThe therapeutic efficacy of Methantheline can be decreased when used in combination with Mefloquine.Approved
MemantineThe therapeutic efficacy of Methantheline can be decreased when used in combination with Memantine.Approved, Investigational
MesalazineThe therapeutic efficacy of Mesalazine can be decreased when used in combination with Methantheline.Approved
MethadoneThe risk or severity of adverse effects can be increased when Methantheline is combined with Methadone.Approved
Methadyl AcetateThe risk or severity of adverse effects can be increased when Methantheline is combined with Methadyl Acetate.Approved, Illicit
Methanesulfonyl FluorideThe therapeutic efficacy of Methantheline can be decreased when used in combination with Methanesulfonyl Fluoride.Investigational
MethyclothiazideThe serum concentration of Methyclothiazide can be increased when it is combined with Methantheline.Approved
MethylphenidateMethantheline can cause an increase in the absorption of Methylphenidate resulting in an increased serum concentration and potentially a worsening of adverse effects.Approved, Investigational
MetixeneThe risk or severity of adverse effects can be increased when Methantheline is combined with Metixene.Approved
MetolazoneThe serum concentration of Metolazone can be increased when it is combined with Methantheline.Approved
MianserinMianserin may increase the anticholinergic activities of Methantheline.Approved
MinaprineThe therapeutic efficacy of Methantheline can be decreased when used in combination with Minaprine.Approved
MirabegronThe risk or severity of adverse effects can be increased when Methantheline is combined with Mirabegron.Approved
MorphineThe risk or severity of adverse effects can be increased when Methantheline is combined with Morphine.Approved, Investigational
N-butylscopolammonium bromideThe risk or severity of adverse effects can be increased when Methantheline is combined with N-butylscopolammonium bromide.Vet Approved
NabiloneMethantheline may increase the tachycardic activities of Nabilone.Approved, Investigational
NalbuphineThe risk or severity of adverse effects can be increased when Methantheline is combined with Nalbuphine.Approved
NelfinavirThe serum concentration of Nelfinavir can be decreased when it is combined with Methantheline.Approved
NeostigmineThe therapeutic efficacy of Methantheline can be decreased when used in combination with Neostigmine.Approved, Vet Approved
NilotinibThe serum concentration of Nilotinib can be decreased when it is combined with Methantheline.Approved, Investigational
NormethadoneThe risk or severity of adverse effects can be increased when Methantheline is combined with Normethadone.Approved, Illicit
NVA237The risk or severity of adverse effects can be increased when Methantheline is combined with NVA237.Investigational
OpiumThe risk or severity of adverse effects can be increased when Methantheline is combined with Opium.Approved, Illicit
OrphenadrineThe risk or severity of adverse effects can be increased when Methantheline is combined with Orphenadrine.Approved
OxybutyninThe risk or severity of adverse effects can be increased when Methantheline is combined with Oxybutynin.Approved, Investigational
OxycodoneThe risk or severity of adverse effects can be increased when Methantheline is combined with Oxycodone.Approved, Illicit, Investigational
OxymorphoneThe risk or severity of adverse effects can be increased when Methantheline is combined with Oxymorphone.Approved, Investigational, Vet Approved
OxyphenoniumThe risk or severity of adverse effects can be increased when Oxyphenonium is combined with Methantheline.Approved
PancuroniumThe risk or severity of adverse effects can be increased when Methantheline is combined with Pancuronium.Approved
PazopanibThe serum concentration of Pazopanib can be decreased when it is combined with Methantheline.Approved
PentazocineThe risk or severity of adverse effects can be increased when Methantheline is combined with Pentazocine.Approved, Vet Approved
PentoliniumThe risk or severity of adverse effects can be increased when Methantheline is combined with Pentolinium.Approved
PethidineThe risk or severity of adverse effects can be increased when Methantheline is combined with Pethidine.Approved
PhysostigmineThe therapeutic efficacy of Methantheline can be decreased when used in combination with Physostigmine.Approved
PipecuroniumThe risk or severity of adverse effects can be increased when Methantheline is combined with Pipecuronium.Approved
PirenzepineThe risk or severity of adverse effects can be increased when Pirenzepine is combined with Methantheline.Approved
PiritramideThe risk or severity of adverse effects can be increased when Methantheline is combined with Piritramide.Investigational
PolythiazideThe serum concentration of Polythiazide can be increased when it is combined with Methantheline.Approved
PosaconazoleThe serum concentration of Posaconazole can be decreased when it is combined with Methantheline.Approved, Investigational, Vet Approved
Potassium ChlorideMethantheline may increase the ulcerogenic activities of Potassium Chloride.Approved, Withdrawn
PramlintidePramlintide may increase the anticholinergic activities of Methantheline.Approved, Investigational
ProcyclidineThe risk or severity of adverse effects can be increased when Procyclidine is combined with Methantheline.Approved
PropanthelineThe risk or severity of adverse effects can be increased when Propantheline is combined with Methantheline.Approved
PropiverineThe risk or severity of adverse effects can be increased when Methantheline is combined with Propiverine.Investigational
PyridostigmineThe therapeutic efficacy of Methantheline can be decreased when used in combination with Pyridostigmine.Approved
QuinethazoneThe serum concentration of Quinethazone can be increased when it is combined with Methantheline.Approved
QuinidineThe risk or severity of adverse effects can be increased when Quinidine is combined with Methantheline.Approved
RamosetronMethantheline may increase the constipating activities of Ramosetron.Approved
RemifentanilThe risk or severity of adverse effects can be increased when Methantheline is combined with Remifentanil.Approved
RilpivirineThe serum concentration of Rilpivirine can be decreased when it is combined with Methantheline.Approved
RisedronateThe serum concentration of Risedronate can be increased when it is combined with Methantheline.Approved, Investigational
RivastigmineThe therapeutic efficacy of Methantheline can be decreased when used in combination with Rivastigmine.Approved, Investigational
SaquinavirThe serum concentration of Saquinavir can be increased when it is combined with Methantheline.Approved, Investigational
ScopolamineThe risk or severity of adverse effects can be increased when Scopolamine is combined with Methantheline.Approved
Scopolamine butylbromideThe risk or severity of adverse effects can be increased when Methantheline is combined with Scopolamine butylbromide.Approved
SecretinThe therapeutic efficacy of Secretin can be decreased when used in combination with Methantheline.Approved, Investigational
SolifenacinThe risk or severity of adverse effects can be increased when Methantheline is combined with Solifenacin.Approved
SufentanilThe risk or severity of adverse effects can be increased when Methantheline is combined with Sufentanil.Approved, Investigational
SulpirideThe therapeutic efficacy of Sulpiride can be decreased when used in combination with Methantheline.Approved
TacrineThe therapeutic efficacy of Methantheline can be decreased when used in combination with Tacrine.Withdrawn
TapentadolThe risk or severity of adverse effects can be increased when Methantheline is combined with Tapentadol.Approved
TiotropiumMethantheline may increase the anticholinergic activities of Tiotropium.Approved
TolterodineThe risk or severity of adverse effects can be increased when Methantheline is combined with Tolterodine.Approved, Investigational
TopiramateThe risk or severity of adverse effects can be increased when Methantheline is combined with Topiramate.Approved
TramadolThe risk or severity of adverse effects can be increased when Methantheline is combined with Tramadol.Approved, Investigational
TrichlorfonThe therapeutic efficacy of Methantheline can be decreased when used in combination with Trichlorfon.Vet Approved
TrichlormethiazideThe serum concentration of Trichlormethiazide can be increased when it is combined with Methantheline.Approved, Vet Approved
TrihexyphenidylThe risk or severity of adverse effects can be increased when Trihexyphenidyl is combined with Methantheline.Approved
TrimethaphanThe risk or severity of adverse effects can be increased when Methantheline is combined with Trimethaphan.Approved
TropicamideThe risk or severity of adverse effects can be increased when Tropicamide is combined with Methantheline.Approved
TrospiumThe risk or severity of adverse effects can be increased when Trospium is combined with Methantheline.Approved
TubocurarineThe risk or severity of adverse effects can be increased when Methantheline is combined with Tubocurarine.Approved
UmeclidiniumUmeclidinium may increase the anticholinergic activities of Methantheline.Approved
VareniclineThe serum concentration of Varenicline can be increased when it is combined with Methantheline.Approved, Investigational
VecuroniumThe risk or severity of adverse effects can be increased when Methantheline is combined with Vecuronium.Approved
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesA03AB07
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9075
Blood Brain Barrier+0.9411
Caco-2 permeable+0.648
P-glycoprotein substrateSubstrate0.8327
P-glycoprotein inhibitor INon-inhibitor0.817
P-glycoprotein inhibitor IINon-inhibitor0.5977
Renal organic cation transporterNon-inhibitor0.5359
CYP450 2C9 substrateNon-substrate0.8214
CYP450 2D6 substrateNon-substrate0.599
CYP450 3A4 substrateSubstrate0.6801
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorInhibitor0.8931
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.8476
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5637
Ames testNon AMES toxic0.8371
CarcinogenicityNon-carcinogens0.7407
BiodegradationNot ready biodegradable0.5863
Rat acute toxicity2.7675 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7426
hERG inhibition (predictor II)Inhibitor0.7318
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
Manufacturers
  • Shire development inc
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000132 mg/mLALOGPS
logP0.5ALOGPS
logP-0.47ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)18.1ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity110.42 m3·mol-1ChemAxon
Polarizability37.44 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Diaryl ether
  • Acyl choline
  • Choline
  • Benzenoid
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
Actions
antagonist
General Function:
Phosphatidylinositol phospholipase c activity
Specific Function:
The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover.
Gene Name:
CHRM1
Uniprot ID:
P11229
Molecular Weight:
51420.375 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Kind
Protein
Organism
Human
Pharmacological action
yes
Actions
antagonist
General Function:
Histamine receptor activity
Specific Function:
The H2 subclass of histamine receptors mediates gastric acid secretion. Also appears to regulate gastrointestinal motility and intestinal secretion. Possible role in regulating cell growth and differentiation. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase and, through a separate G protein-dependent mechanism, the phosphoinositide/protein kinase (PKC) si...
Gene Name:
HRH2
Uniprot ID:
P25021
Molecular Weight:
40097.65 Da
References
  1. Hough LB, Barker LA: Histamine H2-receptor antagonism by propantheline and derivatives. J Pharmacol Exp Ther. 1981 Nov;219(2):453-8. [PubMed:6116801 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23