compound 2f [PMID: 2153213]   Click here for help

GtoPdb Ligand ID: 3007

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 85.52
Molecular weight 444.26
XLogP 4.19
No. Lipinski's rules broken 0
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Canonical SMILES OC(CC(CC(=O)[O-])O)CCc1c(C(C)C)n(cc1c1ccc(cc1)F)C1CCCCC1
Isomeric SMILES O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(C(C)C)n(cc1c1ccc(cc1)F)C1CCCCC1
InChI InChI=1S/C26H36FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h8-11,16-17,20-22,29-30H,3-7,12-15H2,1-2H3,(H,31,32)/p-1/t21-,22-/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
hydroxymethylglutaryl-CoA reductase Hs Inhibitor Inhibition 7.7 pIC50 - 1
pIC50 7.7 (IC50 1.8x10-8 M) [1]
Description: Inhibition of HMG-CoA reductase
Conditions: Substrate concentrations: NADP 50mM, 0.91 mM HMG-CoA. In cultures of hepatic cells (HEP G2, a human hepatoma cell line)