5H78PF   Click here for help

GtoPdb Ligand ID: 11351

Compound class: Synthetic organic
Comment: 5H78PF is a small-molecule probe that can be used to explore the active site cavity of cytochrome P450 enzyme 1A2 [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 1
Topological polar surface area 55.76
Molecular weight 294.09
XLogP 3.05
No. Lipinski's rules broken 0
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Canonical SMILES O=C1CC(Oc2c1c(O)cc1c2C=CCO1)c1ccccc1
Isomeric SMILES O=C1CC(Oc2c1c(O)cc1c2C=CCO1)c1ccccc1
InChI InChI=1S/C18H14O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,10,15,20H,8-9H2
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CYP1A2 Hs Inhibitor Inhibition 7.8 pIC50 - 1
pIC50 7.8 (IC50 1.4x10-8 M) [1]