compound 4 [Brinkman et al., 1996]   Click here for help

GtoPdb Ligand ID: 3097

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 30.49
Molecular weight 361.2
XLogP 5.34
No. Lipinski's rules broken 1
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Canonical SMILES CC(c1ccccc1)CNCCOc1ccc(cc1)OCc1ccccc1
Isomeric SMILES CC(c1ccccc1)CNCCOc1ccc(cc1)OCc1ccccc1
InChI InChI=1S/C24H27NO2/c1-20(22-10-6-3-7-11-22)18-25-16-17-26-23-12-14-24(15-13-23)27-19-21-8-4-2-5-9-21/h2-15,20,25H,16-19H2,1H3
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
squalene synthase Rn Inhibitor Inhibition 8.0 pIC50 - 1
pIC50 8.0 (IC50 1x10-8 M) [1]
Description: Compound was tested for inhibitory activity against squalene synthase using rat liver microsomal assay
Conditions: Substrate concentration: 10µM FPP. pH 7.4, 37°C