CATPB   

GtoPdb Ligand ID: 6487

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 66.4
Molecular weight 399.08
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CC(NC(=O)Cc1cccc(c1)Cl)Cc1ccc(cc1)C(F)(F)F
Isomeric SMILES OC(=O)C[C@@H](NC(=O)Cc1cccc(c1)Cl)Cc1ccc(cc1)C(F)(F)F
InChI InChI=1S/C19H17ClF3NO3/c20-15-3-1-2-13(8-15)10-17(25)24-16(11-18(26)27)9-12-4-6-14(7-5-12)19(21,22)23/h1-8,16H,9-11H2,(H,24,25)(H,26,27)/t16-/m0/s1
InChI Key QOSIJVVNNGXEKE-INIZCTEOSA-N
References
1. Hudson BD, Tikhonova IG, Pandey SK, Ulven T, Milligan G. (2012)
Extracellular ionic locks determine variation in constitutive activity and ligand potency between species orthologs of the free fatty acid receptors FFA2 and FFA3.
J. Biol. Chem., 287 (49): 41195-209. [PMID:23066016]