For research use only. Not for therapeutic Use.
Sodelglitazar, also known as GSK-677954, is a PPAR agonist potentially for the treatment of hyperlipidemia and type 2 diabetes.
| Catalog Number | I009545 |
| CAS Number | 447406-78-2 |
| Synonyms | Sodelglitazar; GSK-677954; GW677954.;2-(4-(((2-(2-Fluoro-4-(trifluoromethyl)phenyl)-4-methyl-1,3-thiazol-5-yl)methyl)sulfanyl)-2-methylphenoxy)-2-methylpropanoic acid |
| Molecular Formula | C23H21F4NO3S2 |
| Purity | ≥95% |
| Target | PPAR agonist |
| Solubility | Soluble in DMSO |
| Storage | 0 - 4 °C for short term, or -20 °C for long term |
| IUPAC Name | 2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid |
| InChI | InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30) |
| InChIKey | ZUGQWAYOWCBWGM-UHFFFAOYSA-N |
| SMILES | CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=C(C=C(C=C3)C(F)(F)F)F)C)OC(C)(C)C(=O)O |
| Reference | 1:Protein Pept Lett. 2011 Oct;18(10):1021-7. Docking and molecular dynamics simulations of peroxisome proliferator activated receptors interacting with pan agonist sodelglitazar.Liu XY,Wang RL,Xu WR,Tang LD,Wang SQ,Chou KC, PMID: 21592078 </br><span>Abstract:</span> PPAR (peroxisome proliferator-activated receptor) pan agonists play a critical role in treating metabolic diseases, especially the Type-2 diabetes mellitus (T2DM). GlaxoSmithKline/’s sodelglitazar (GW677954) is one of the potent PPAR pan agonists, which is currently being investigated in Phase II clinical trials for the treatment of T2DM and its complications. The present study was aimed at investigation into the effect of sodelglitazar at the binding pockets of PPARs. The Schrodinger Suite program (2009) was used for the molecular docking, while the GROMACS program used for the molecular dynamics (MD) simulations. The results thus obtained showed that sodelglitazar being docked well in the active site of PPARs. It was revealed by the MD simulations that the structures of the receptors remained quite stable during the simulations and that the important AF-2 helix showed less flexibility after binding with sodelglitazar. Also, it was observed that sodelglitazar could periodically form hydrogen bonds with the AF-2 helix of PPARs to stabilize the AF-2 helix in an active conformation. Our findings have confirmed that GlaxoSmithKline/’s sodelglitazar can activate the PPARs, which is quite consistent with the previous biological studies. |
