JNJ1930942   

GtoPdb Ligand ID: 3966

Synonyms: JNJ-1930942
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 86.28
Molecular weight 369.06
XLogP 2.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCc1sc(nc1c1ccncc1)Nc1ccc(c(c1)C(F)(F)F)F
Isomeric SMILES OCc1sc(nc1c1ccncc1)Nc1ccc(c(c1)C(F)(F)F)F
InChI InChI=1S/C16H11F4N3OS/c17-12-2-1-10(7-11(12)16(18,19)20)22-15-23-14(13(8-24)25-15)9-3-5-21-6-4-9/h1-7,24H,8H2,(H,22,23)
InChI Key JBSVHWCIKVSTTH-UHFFFAOYSA-N
References
1. Dinklo T, Shaban H, Thuring JW, Lavreysen H, Stevens KE, Zheng L, Mackie C, Grantham C, Vandenberk I, Meulders G et al.. (2011)
Characterization of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]amino]-4-(4-pyridinyl)-5-thiazolemethanol (JNJ-1930942), a novel positive allosteric modulator of the {alpha}7 nicotinic acetylcholine receptor.
J. Pharmacol. Exp. Ther., 336 (2): 560-74. [PMID:21084390]