compound 1 [PMID: 23589301]   Click here for help

GtoPdb Ligand ID: 6488

Compound class: Synthetic organic
Comment: Please note that this compound appears in the publication and on PubChem with IUPAC name 3-benzyl-4-(cyclopropyl-(4-(2,5-dichlorophenyl)thiazol-2-yl)amino)-4-oxobutanoic acid, which differs to the IUPAC name listed above.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 98.74
Molecular weight 474.06
XLogP 5.15
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)CC(C(=O)N(c1scc(n1)c1cc(Cl)ccc1Cl)C1CC1)Cc1ccccc1
Isomeric SMILES OC(=O)CC(C(=O)N(c1scc(n1)c1cc(Cl)ccc1Cl)C1CC1)Cc1ccccc1
InChI InChI=1S/C23H20Cl2N2O3S/c24-16-6-9-19(25)18(12-16)20-13-31-23(26-20)27(17-7-8-17)22(30)15(11-21(28)29)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,28,29)
1. Hudson BD, Due-Hansen ME, Christiansen E, Hansen AM, Mackenzie AE, Murdoch H, Pandey SK, Ward RJ, Marquez R, Tikhonova IG et al.. (2013)
Defining the molecular basis for the first potent and selective orthosteric agonists of the FFA2 free fatty acid receptor.
J Biol Chem, 288 (24): 17296-312. [PMID:23589301]