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Identification
NameAL4623
Accession NumberDB03877  (EXPT00489)
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: 369.481
Monoisotopic: 369.048682803
Chemical FormulaC11H19N3O5S3
InChI KeyInChIKey=XACIEZJJSXJZMD-SECBINFHSA-N
InChI
InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m1/s1
IUPAC Name
(4S)-4-(ethylamino)-2-(2-methoxyethyl)-1,1-dioxo-2H,3H,4H-1λ⁶-thieno[3,2-e][1,2]thiazine-6-sulfonamide
SMILES
CCN[C@@H]1CN(CCOC)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazine is a 6-membered ring consisting of four carbon, one nitrogen and one sulfur atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienothiazines
Sub ClassNot Available
Direct ParentThienothiazines
Alternative Parents
Substituents
  • Thienothiazine
  • 2,3,5-trisubstituted thiophene
  • Aralkylamine
  • Ortho-thiazine
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • Thiophene
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Azacycle
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9823
Blood Brain Barrier+0.849
Caco-2 permeable-0.7013
P-glycoprotein substrateSubstrate0.8579
P-glycoprotein inhibitor INon-inhibitor0.684
P-glycoprotein inhibitor IINon-inhibitor0.9491
Renal organic cation transporterNon-inhibitor0.8524
CYP450 2C9 substrateNon-substrate0.7657
CYP450 2D6 substrateNon-substrate0.8734
CYP450 3A4 substrateSubstrate0.6519
CYP450 1A2 substrateNon-inhibitor0.8695
CYP450 2C9 inhibitorNon-inhibitor0.8462
CYP450 2D6 inhibitorNon-inhibitor0.9136
CYP450 2C19 inhibitorNon-inhibitor0.8339
CYP450 3A4 inhibitorNon-inhibitor0.8788
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7741
Ames testNon AMES toxic0.5972
CarcinogenicityNon-carcinogens0.7862
BiodegradationNot ready biodegradable0.9849
Rat acute toxicity2.4791 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8099
hERG inhibition (predictor II)Non-inhibitor0.5589
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 Solubility1.1 mg/mLALOGPS
logP-0.8ALOGPS
logP-0.73ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.19ChemAxon
pKa (Strongest Basic)6.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area118.8 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity82.33 m3·mol-1ChemAxon
Polarizability36.08 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye. Contributes to intracellular pH regulation in the duodenal upper villous epithelium during proton-coupled peptide absorption. Stimulates the chloride-bicarbonate ex...
Gene Name:
CA2
Uniprot ID:
P00918
Molecular Weight:
29245.895 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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23