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)
1. Berger J, Leibowitz MD, Doebber TW, Elbrecht A, Zhang B, Zhou G, Biswas C, Cullinan CA, Hayes NS, Li Y, Tanen M, Ventre J, Wu MS, Berger GD, Mosley R, Marquis R, Santini C, Sahoo SP, Tolman RL, Smith RG, Moller DE. (1999)
Novel peroxisome proliferator-activated receptor (PPAR) gamma and PPARdelta ligands produce distinct biological effects.
J Biol Chem, 274 (10): 6718-25. [PMID:10037770]
2. Henke BR. (2004)
Peroxisome proliferator-activated receptor alpha/gamma dual agonists for the treatment of type 2 diabetes.
J Med Chem, 47 (17): 4118-27. [PMID:15293980]