GW0742X   Click here for help

GtoPdb Ligand ID: 2686

Synonyms: GW-0742X | GW0742
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 3
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 112.96
Molecular weight 471.06
XLogP 5.14
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F
Isomeric SMILES OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F
InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
1. Graham TL, Mookherjee C, Suckling KE, Palmer CN, Patel L. (2005)
The PPARdelta agonist GW0742X reduces atherosclerosis in LDLR(-/-) mice.
Atherosclerosis, 181 (1): 29-37. [PMID:15939051]
2. Sznaidman ML, Haffner CD, Maloney PR, Fivush A, Chao E, Goreham D, Sierra ML, LeGrumelec C, Xu HE, Montana VG, Lambert MH, Willson TM, Oliver WR, Sternbach DD. (2003)
Novel selective small molecule agonists for peroxisome proliferator-activated receptor delta (PPARdelta)--synthesis and biological activity.
Bioorg Med Chem Lett, 13 (9): 1517-21. [PMID:12699745]