compound 8b [PMID: 1992138]   Click here for help

GtoPdb Ligand ID: 2966

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 59.42
Molecular weight 439.14
XLogP 5.65
No. Lipinski's rules broken 1
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Canonical SMILES OC1CC(=O)OC(C1)C=Cc1c(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C
Isomeric SMILES O[C@H]1CC(=O)O[C@@H](C1)/C=C/c1c(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C
InChI InChI=1S/C25H23ClFNO3/c1-14(2)25-20(9-8-19-12-18(29)13-23(30)31-19)24(15-3-6-17(27)7-4-15)21-11-16(26)5-10-22(21)28-25/h3-11,14,18-19,29H,12-13H2,1-2H3/b9-8+/t18-,19-/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
hydroxymethylglutaryl-CoA reductase Rn Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.5x10-8 M) [1]
Description: Inhibition of HMG-CoA reductase
Conditions: Substrate concentrations: 0.45 microM HMG-CoA, 4mM NADPH. Compound was evaluated for the inhibition of HMG-CoA reductase (COR) in rats.