5H3'FPE   Click here for help

GtoPdb Ligand ID: 8748

Compound class: Synthetic organic
Comment: 5H3'FPE is a potent inhibitor of cytochrome P450 enzymes 1B1 (CYP1B1), 1A1 (CYP1A1) and 1A2 (CYP1A2) (in order of decreasing potency) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 59.67
Molecular weight 292.07
XLogP 4.66
No. Lipinski's rules broken 0
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Canonical SMILES C#CCOc1cccc(c1)c1cc(=O)c2c(o1)cccc2O
Isomeric SMILES C#CCOc1cccc(c1)c1cc(=O)c2c(o1)cccc2O
InChI InChI=1S/C18H12O4/c1-2-9-21-13-6-3-5-12(10-13)17-11-15(20)18-14(19)7-4-8-16(18)22-17/h1,3-8,10-11,19H,9H2
1. Liu J, Taylor SF, Dupart PS, Arnold CL, Sridhar J, Jiang Q, Wang Y, Skripnikova EV, Zhao M, Foroozesh M. (2013)
Pyranoflavones: a group of small-molecule probes for exploring the active site cavities of cytochrome P450 enzymes 1A1, 1A2, and 1B1.
J Med Chem, 56 (10): 4082-92. [PMID:23600958]