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Identification
Name2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM
Accession NumberDB08575
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 270.373
Monoisotopic: 270.106493217
Chemical FormulaC15H16N3S
InChI KeyDCUCDCAIOMIBEA-GFCCVEGCSA-O
InChI
InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1
IUPAC Name
2-[(2S)-1-phenyl-3-sulfanylpropan-2-yl]-1H-imidazo[4,5-c]pyridin-5-ium
SMILES
[H][C@](CS)(CC1=CC=CC=C1)C1=NC2=C(N1)C=C[NH+]=C2
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
NeprilysinProteinunknownNot AvailableHumanP08473 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9821
Blood Brain Barrier+0.9501
Caco-2 permeable-0.7349
P-glycoprotein substrateNon-substrate0.6199
P-glycoprotein inhibitor INon-inhibitor0.9313
P-glycoprotein inhibitor IINon-inhibitor0.9195
Renal organic cation transporterNon-inhibitor0.6901
CYP450 2C9 substrateNon-substrate0.8473
CYP450 2D6 substrateNon-substrate0.8254
CYP450 3A4 substrateNon-substrate0.7611
CYP450 1A2 substrateInhibitor0.7653
CYP450 2C9 inhibitorNon-inhibitor0.7711
CYP450 2D6 inhibitorInhibitor0.5556
CYP450 2C19 inhibitorNon-inhibitor0.8386
CYP450 3A4 inhibitorInhibitor0.6204
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5955
Ames testNon AMES toxic0.5785
CarcinogenicityNon-carcinogens0.9489
BiodegradationNot ready biodegradable0.9797
Rat acute toxicity2.4260 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9539
hERG inhibition (predictor II)Non-inhibitor0.6754
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00135 mg/mLALOGPS
logP0.64ALOGPS
logP2.96ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)5.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area42.82 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.21 m3·mol-1ChemAxon
Polarizability29.39 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 imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyridines
Sub ClassNot Available
Direct ParentImidazopyridines
Alternative Parents
Substituents
  • Imidazopyridine
  • Benzenoid
  • Pyridinium
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Thermolysin-like specificity, but is almost confined on acting on polypeptides of up to 30 amino acids (PubMed:15283675, PubMed:8168535). Biologically important in the destruction of opioid peptides such as Met- and Leu-enkephalins by cleavage of a Gly-Phe bond (PubMed:17101991). Able to cleave angiotensin-1, angiotensin-2 and angiotensin 1-9 (PubMed:15283675). Involved in the degradation of at...
Gene Name:
MME
Uniprot ID:
P08473
Molecular Weight:
85513.225 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:32 / Updated on August 17, 2016 12:24