compound 9 [PMID: 22533316]   Click here for help

GtoPdb Ligand ID: 6718

Compound class: Synthetic organic
Comment: The structure of this compound was taken from the article which describes its discovery [1]. PubChem CID 71456888 shows the non-chiral molecule.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 69.23
Molecular weight 464.23
XLogP 4.74
No. Lipinski's rules broken 1
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Canonical SMILES OCCN(CCCCCC1CCC(CC1)N(S(=O)(=O)c1ccc(cc1)C(F)(F)F)C)C
Isomeric SMILES OCCN(CCCCC[C@@H]1CC[C@H](CC1)N(S(=O)(=O)c1ccc(cc1)C(F)(F)F)C)C
InChI InChI=1S/C22H35F3N2O3S/c1-26(16-17-28)15-5-3-4-6-18-7-11-20(12-8-18)27(2)31(29,30)21-13-9-19(10-14-21)22(23,24)25/h9-10,13-14,18,20,28H,3-8,11-12,15-17H2,1-2H3/t18-,20-
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
lanosterol synthase Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.12x10-8 M) [1]