A-850002   Click here for help

GtoPdb Ligand ID: 6355

Synonyms: A 850002 | A850002 | compound 28b [PMID: 16279797] [1]
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 78.74
Molecular weight 336.1
XLogP 3.4
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(cnc1)N(C)C
Isomeric SMILES Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(cnc1)N(C)C
InChI InChI=1S/C18H16N4OS/c1-11-4-6-12(7-5-11)22-10-20-16-15-13(21(2)3)8-19-9-14(15)24-17(16)18(22)23/h4-10H,1-3H3
1. Zheng GZ, Bhatia P, Daanen J, Kolasa T, Patel M, Latshaw S, El Kouhen OF, Chang R, Uchic ME, Miller L et al.. (2005)
Structure-activity relationship of triazafluorenone derivatives as potent and selective mGluR1 antagonists.
J Med Chem, 48 (23): 7374-88. [PMID:16279797]
2. 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]