L-796449   Click here for help

GtoPdb Ligand ID: 2689

Synonyms: L 796449 | L-796,449 | L796449
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 84.97
Molecular weight 494.13
XLogP 7.99
No. Lipinski's rules broken 2
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Canonical SMILES CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1occ2c1ccccc1
Isomeric SMILES CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1occ2c1ccccc1
InChI InChI=1S/C28H27ClO4S/c1-2-7-22-25(12-11-21-23(18-33-28(21)22)20-8-4-3-5-9-20)32-14-6-15-34-26-13-10-19(16-24(26)29)17-27(30)31/h3-5,8-13,16,18H,2,6-7,14-15,17H2,1H3,(H,30,31)
Selectivity at nuclear hormone receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Peroxisome proliferator-activated receptor-β/δ Hs Agonist Full agonist 8.7 pKi - 1-2
pKi 8.7 [1-2]
Peroxisome proliferator-activated receptor-γ Hs Agonist Full agonist 8.7 pKi - 1
pKi 8.7 [1]