compound 9 [PMID: 18754614]   Click here for help

GtoPdb Ligand ID: 3072

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 60.94
Molecular weight 407.06
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CN1CC(O)(OC2C1CCCC2)c1ccc(cc1)c1ccc(s1)Br
Isomeric SMILES CN1CC(O)(OC2C1CCCC2)c1ccc(cc1)c1ccc(s1)Br
InChI InChI=1S/C19H22BrNO2S/c1-21-12-19(22,23-16-5-3-2-4-15(16)21)14-8-6-13(7-9-14)17-10-11-18(20)24-17/h6-11,15-16,22H,2-5,12H2,1H3
InChI Key GFRMFVSDSQREBC-UHFFFAOYSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
squalene synthase Rn Inhibitor Inhibition 6.0 pIC50 - 1
pIC50 6.0 (IC50 1x10-6 M) [1]
Description: Inhibition of squalene synthase in rat liver microsome measured by convertion of [3H]FPP to squalene
Conditions: Substrate concentrations: 0.5mM NADPH, 0.5µM FPP. pH 7.4, 37°C