ticlopidine   

GtoPdb Ligand ID: 7307

Synonyms: 4-C-32 | 53-32C | Ticlid®
ticlopidine is an approved drug (FDA (1991))
Compound class: Synthetic organic
Comment: Ticlopidine is an antiplatelet drug. This compound is believed to be a prodrug, although the exact form of the active metabolite remains elusive.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 31.48
Molecular weight 263.05
XLogP 3.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccccc1CN1CCc2c(C1)ccs2
Isomeric SMILES Clc1ccccc1CN1CCc2c(C1)ccs2
InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
InChI Key PHWBOXQYWZNQIN-UHFFFAOYSA-N
Bioactivity Comments
If this compound is a prodrug it may have little or no measurable bioactivity at the molecular target of its active counterpart, and as we have been unable to find publicly available bioactivity data at P2RY12 we have not tagged a primary drug target.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CYP2B6 Hs Inhibitor Inhibition 6.7 pIC50 - 1
pIC50 6.7 (IC50 2x10-7 M) [1]