compound 4g [PMID: 17709461]   Click here for help

GtoPdb Ligand ID: 3077

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 4
Topological polar surface area 49.77
Molecular weight 313.17
XLogP 2.21
No. Lipinski's rules broken 0
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Canonical SMILES CCOC(=O)Cc1ccc(cc1)C#CC1(O)CN2CCC1CC2
Isomeric SMILES CCOC(=O)Cc1ccc(cc1)C#CC1(O)CN2CCC1CC2
InChI InChI=1S/C19H23NO3/c1-2-23-18(21)13-16-5-3-15(4-6-16)7-10-19(22)14-20-11-8-17(19)9-12-20/h3-6,17,22H,2,8-9,11-14H2,1H3
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
squalene synthase Hs Inhibitor Inhibition 6.2 pIC50 - 1
pIC50 6.2 (IC50 6.6x10-7 M) [1]
Description: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21(DE3 pLysS) by liquid scintillation counter
Conditions: Substrate concentration: 0.5µM FPP, 0.25mM NADPH. pH 7.4, 37°C