GW2433   Click here for help

GtoPdb Ligand ID: 2716

Synonyms: GW 2433 | GW-2433
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 78.87
Molecular weight 580.11
XLogP 7.11
No. Lipinski's rules broken 2
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Canonical SMILES O=C(N(CCc1c(F)cccc1Cl)CCCc1ccc(cc1)OC(C(=O)O)(C)C)Nc1cccc(c1Cl)Cl
Isomeric SMILES O=C(N(CCc1c(F)cccc1Cl)CCCc1ccc(cc1)OC(C(=O)O)(C)C)Nc1cccc(c1Cl)Cl
InChI InChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)
1. Brown PJ, Smith-Oliver TA, Charifson PS, Tomkinson NC, Fivush AM, Sternbach DD, Wade LE, Orband-Miller L, Parks DJ, Blanchard SG, Kliewer SA, Lehmann JM, Willson TM. (1997)
Identification of peroxisome proliferator-activated receptor ligands from a biased chemical library.
Chem Biol, 4 (12): 909-18. [PMID:9427656]
2. Willson TM, Brown PJ, Sternbach DD, Henke BR. (2000)
The PPARs: from orphan receptors to drug discovery.
J Med Chem, 43 (4): 527-50. [PMID:10691680]