compound 35 [PMID: 19191557]   Click here for help

GtoPdb Ligand ID: 3122

Compound class: Synthetic organic
Comment: ChEMBL represents this compound without the charges.
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 6
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 147.81
Molecular weight 419.02
XLogP 1.47
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Fc1ccc(cc1)Oc1ccc(c(c1)CCCC(S(=O)(=O)[O-])P(=O)([O-])[O-])F
Isomeric SMILES Fc1ccc(cc1)Oc1ccc(c(c1)CCCC(S(=O)(=O)[O-])P(=O)([O-])[O-])F
InChI InChI=1S/C16H17F2O7PS/c17-12-4-6-13(7-5-12)25-14-8-9-15(18)11(10-14)2-1-3-16(26(19,20)21)27(22,23)24/h4-10,16H,1-3H2,(H2,19,20,21)(H,22,23,24)/p-3
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 Hs Inhibitor Inhibition 8.4 pIC50 - 1
pIC50 8.4 (IC50 4x10-9 M) [1]
Description: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Conditions: Substrate concentrations: 0.25mM NADPH, 0.1nmol FPP in a volume of 200µL. pH 7.4, 37°C