CDPPB   Click here for help

GtoPdb Ligand ID: 1422

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 70.19
Molecular weight 364.13
XLogP 5.21
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1
Isomeric SMILES N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1
InChI InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
InChI Key BKUIZWILNWHFHD-UHFFFAOYSA-N
References
1. Kinney GG, O'Brien JA, Lemaire W, Burno M, Bickel DJ, Clements MK, Chen TB, Wisnoski DD, Lindsley CW, Tiller PR et al.. (2005)
A novel selective positive allosteric modulator of metabotropic glutamate receptor subtype 5 has in vivo activity and antipsychotic-like effects in rat behavioral models.
J Pharmacol Exp Ther, 313 (1): 199-206. [PMID:15608073]
2. Lindsley CW, Wisnoski DD, Leister WH, O'brien JA, Lemaire W, Williams Jr DL, Burno M, Sur C, Kinney GG, Pettibone DJ et al.. (2004)
Discovery of positive allosteric modulators for the metabotropic glutamate receptor subtype 5 from a series of N-(1,3-diphenyl-1H- pyrazol-5-yl)benzamides that potentiate receptor function in vivo.
J Med Chem, 47 (24): 5825-8. [PMID:15537338]