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7-hydroxyticlopidine ID: ALA3526245
Chembl Id: CHEMBL3526245
Cas Number: 61923-09-9
PubChem CID: 12337017
Max Phase: Preclinical
Molecular Formula: C14H14ClNOS
Molecular Weight: 279.79
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: OC1CN(Cc2ccccc2Cl)Cc2ccsc21
Standard InChI: InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)7-16-8-11-5-6-18-14(11)13(17)9-16/h1-6,13,17H,7-9H2
Standard InChI Key: GWHGEZHHJDSDMI-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 279.79Molecular Weight (Monoisotopic): 279.0485AlogP: 3.45#Rotatable Bonds: 2Polar Surface Area: 23.47Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.62CX Basic pKa: 6.28CX LogP: 3.28CX LogD: 3.25Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.91Np Likeness Score: -1.60
References 1. Talakad JC, Shah MB, Walker GS, Xiang C, Halpert JR, Dalvie D.. (2011) Comparison of in vitro metabolism of ticlopidine by human cytochrome P450 2B6 and rabbit cytochrome P450 2B4., 39 (3): [PMID:21156812 ] [10.1124/dmd.110.037101 ]