JNJ-26070109   

GtoPdb Ligand ID: 6665

Synonyms: JNJ26070109
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 109.43
Molecular weight 546.02
XLogP 4.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Brc1ccc(c(c1)NS(=O)(=O)c1cccc2c1nccn2)C(=O)NC(c1ccc(cc1F)F)C
Isomeric SMILES Brc1ccc(c(c1)NS(=O)(=O)c1cccc2c1nccn2)C(=O)N[C@@H](c1ccc(cc1F)F)C
InChI InChI=1S/C23H17BrF2N4O3S/c1-13(16-8-6-15(25)12-18(16)26)29-23(31)17-7-5-14(24)11-20(17)30-34(32,33)21-4-2-3-19-22(21)28-10-9-27-19/h2-13,30H,1H3,(H,29,31)/t13-/m1/s1
InChI Key TZKCPFFVWLRNRZ-CYBMUJFWSA-N
References
1. Morton MF, Barrett TD, Freedman J, Li L, Rizzolio MC, Prendergast CE, Wu X, Moreno V, Pyati J, Figueroa K et al.. (2011)
JNJ-26070109 [(R)4-bromo-N-[1-(2,4-difluoro-phenyl)-ethyl]-2-(quinoxaline-5-sulfonylamino)-benzamide]: a novel, potent, and selective cholecystokinin 2 receptor antagonist with good oral bioavailability.
J. Pharmacol. Exp. Ther., 338 (1): 328-36. [PMID:21493750]