compound 8 [PMID: 18754614]   Click here for help

GtoPdb Ligand ID: 3078

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 1
Rotatable bonds 2
Topological polar surface area 73.83
Molecular weight 326.11
XLogP 2.07
No. Lipinski's rules broken 0
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Canonical SMILES CN1CCOC(C1)(O)c1ccc(cc1)c1nc2c(s1)cccc2
Isomeric SMILES CN1CCOC(C1)(O)c1ccc(cc1)c1nc2c(s1)cccc2
InChI InChI=1S/C18H18N2O2S/c1-20-10-11-22-18(21,12-20)14-8-6-13(7-9-14)17-19-15-4-2-3-5-16(15)23-17/h2-9,21H,10-12H2,1H3
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
squalene synthase Rn Inhibitor Inhibition 5.7 pIC50 - 1
pIC50 5.7 (IC50 2x10-6 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