compound 13 [PMID: 1992149]   Click here for help

GtoPdb Ligand ID: 2983

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 93.48
Molecular weight 456.14
XLogP 4.35
No. Lipinski's rules broken 0
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Canonical SMILES OC(CC(C=Cc1c(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C)O)CC(=O)[O-]
Isomeric SMILES O[C@H](CC(/C=C/c1c(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C)O)CC(=O)[O-]
InChI InChI=1S/C25H25ClFNO4/c1-14(2)25-20(9-8-18(29)12-19(30)13-23(31)32)24(15-3-6-17(27)7-4-15)21-11-16(26)5-10-22(21)28-25/h3-11,14,18-19,29-30H,12-13H2,1-2H3,(H,31,32)/p-1/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 6.3 pIC50 - 1
pIC50 6.3 (IC50 4.8x10-7 M) [1]
Description: In vitro inhibition of HMG-CoA reductase
Conditions: Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.