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
1. Ha-Duong NT, Dijols S, Marques-Soares C, Minoletti C, Dansette PM, Mansuy D. (2001)
Synthesis of sulfaphenazole derivatives and their use as inhibitors and tools for comparing the active sites of human liver cytochromes P450 of the 2C subfamily.
J Med Chem, 44 (22): 3622-31. [PMID:11606127]