GW6471   Click here for help

GtoPdb Ligand ID: 3440

Synonyms: GW 6471 | GW-6471
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 16
Topological polar surface area 93.46
Molecular weight 619.27
XLogP 6.81
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=O)NCC(Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)NC(=CC(=O)c1ccc(cc1)C(F)(F)F)C
Isomeric SMILES CCC(=O)NC[C@H](Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)N/C(=C\C(=O)c1ccc(cc1)C(F)(F)F)/C
InChI InChI=1S/C35H36F3N3O4/c1-4-33(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)44-19-18-31-24(3)45-34(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)/b23-20-/t29-/m0/s1
InChI Key TYEFSRMOUXWTDN-DYQICHDWSA-N
References
1. Xu HE, Stanley TB, Montana VG, Lambert MH, Shearer BG, Cobb JE, McKee DD, Galardi CM, Plunket KD, Nolte RT et al.. (2002)
Structural basis for antagonist-mediated recruitment of nuclear co-repressors by PPARalpha.
Nature, 415 (6873): 813-7. [PMID:11845213]