compound 11ff [PMID: 1656041]   Click here for help

GtoPdb Ligand ID: 3016

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 2
Rotatable bonds 10
Topological polar surface area 89.82
Molecular weight 417.21
XLogP 4.71
No. Lipinski's rules broken 0
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Canonical SMILES OC(CC(CC(=O)[O-])O)COc1c(cc(cc1c1ccc(cc1)F)C(C)C)C(C)C
Isomeric SMILES OC(C[C@H](CC(=O)[O-])O)COc1c(cc(cc1c1ccc(cc1)F)C(C)C)C(C)C
InChI InChI=1S/C24H31FO5/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)30-13-20(27)11-19(26)12-23(28)29/h5-10,14-15,19-20,26-27H,11-13H2,1-4H3,(H,28,29)/p-1/t19-,20?/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 8.6 pIC50 - 1
pIC50 8.6 (IC50 2.7x10-9 M) [1]
Description: In vitro inhibition of HMG-CoA reductase
Conditions: Substrate concentrations: 0.91mM HMG-CoA, 50mM NADP. In vitro inhibition of HMG-CoA reductase in solubilized rat liver.