compound 9 [PMID: 11606127]   Click here for help

GtoPdb Ligand ID: 8833

Compound class: Synthetic organic
Comment: Compound 9 is one of the sulfaphenazole derivatives designed in a study to identify selective inhibitors for cytochrome P450 enzymes of the 2C subfamily [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 89.08
Molecular weight 356.13
XLogP 3.98
No. Lipinski's rules broken 0
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Canonical SMILES Nc1ccc(cc1)S(=O)(=O)N(c1ccnn1c1ccccc1)C(C)C
Isomeric SMILES Nc1ccc(cc1)S(=O)(=O)N(c1ccnn1c1ccccc1)C(C)C
InChI InChI=1S/C18H20N4O2S/c1-14(2)22(25(23,24)17-10-8-15(19)9-11-17)18-12-13-20-21(18)16-6-4-3-5-7-16/h3-14H,19H2,1-2H3
Bioactivity Comments
Compound 9 is selective for CYP2C18 compared to the other 2C family members tested [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CYP2C18 Hs Inhibitor Inhibition 5.5 pIC50 - 1
pIC50 5.5 (IC50 3x10-6 M) [1]