compound 4rr [PMID: 1656041]   Click here for help

GtoPdb Ligand ID: 2967

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 55.76
Molecular weight 380.18
XLogP 4.75
No. Lipinski's rules broken 0
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Canonical SMILES OC1CC(COc2c(C)cc(cc2C(C2CCCCC2)Cl)C)OC(=O)C1
Isomeric SMILES O[C@@H]1C[C@@H](COc2c(C)cc(cc2C(C2CCCCC2)Cl)C)OC(=O)C1
InChI InChI=1S/C21H29ClO4/c1-13-8-14(2)21(25-12-17-10-16(23)11-19(24)26-17)18(9-13)20(22)15-6-4-3-5-7-15/h8-9,15-17,20,23H,3-7,10-12H2,1-2H3/t16-,17+,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 <6.0 pIC50 - 1
pIC50 <6.0 (IC50 >1x10-6 M) [1]
Description: Inhibition of HMG-CoA reductase
Conditions: Substrate concentrations: 0.91mM HMG-CoA, 50mM NADP. Solubilized rat liver