Ligand id: 3953

Name: A-841720

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 67.92
Molecular weight 343.15
XLogP 1.2
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Zheng GZ, Bhatia P, Daanen J, Kolasa T, Patel M, Latshaw S, El Kouhen OF, Chang R, Uchic ME, Miller L, Nakane M, Lehto SG, Honore MP, Moreland RB, Brioni JD, Stewart AO. (2005)
Structure-activity relationship of triazafluorenone derivatives as potent and selective mGluR1 antagonists.
J Med Chem, 48: 7374-7388. [PMID:16279797]
2. Zheng GZ, Bhatia P, Kolasa T, Patel M, El Kouhen OF, Chang R, Uchic ME, Miller L, Baker S, Lehto SG et al.. (2006)
Correlation between brain/plasma ratios and efficacy in neuropathic pain models of selective metabotropic glutamate receptor 1 antagonists.
Bioorg. Med. Chem. Lett., 16 (18): 4936-40. [PMID:16809035]
3. Zhu CZ, Baker S, EI-Kouhen O, Lehto SG, Hollingsworth PR, Gauvin DM, Hernandez G, Zheng G, Chang R, Moreland RB et al.. (2008)
Analgesic activity of metabotropic glutamate receptor 1 antagonists on spontaneous post-operative pain in rats.
Eur. J. Pharmacol., 580 (3): 314-21. [PMID:18054908]