compound 30 [PMID: 22239545]   Click here for help

GtoPdb Ligand ID: 8749

Compound class: Synthetic organic
Comment: Compound 30 was designed to inhibit cytochrome P450 2C19 (CYP2C19) [1]. It is a structural analogue of omeprazole.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 66.87
Molecular weight 255.08
XLogP 2.79
No. Lipinski's rules broken 0
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Canonical SMILES Cc1ccc2c(c1)[nH]c(n2)SCc1ccccn1
Isomeric SMILES Cc1ccc2c(c1)[nH]c(n2)SCc1ccccn1
InChI InChI=1S/C14H13N3S/c1-10-5-6-12-13(8-10)17-14(16-12)18-9-11-4-2-3-7-15-11/h2-8H,9H2,1H3,(H,16,17)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CYP2C19 Primary target of this compound Hs Inhibitor Inhibition 7.7 pKi - 1
pKi 7.7 (Ki 2x10-8 M) [1]