A-794278   Click here for help

GtoPdb Ligand ID: 6354

Synonyms: A 794278 | A794278 | compound 1ac [PMID: 16279797] [1]
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 0
Rotatable bonds 2
Topological polar surface area 79.26
Molecular weight 342.15
XLogP 3.89
No. Lipinski's rules broken 0
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Canonical SMILES CN(c1ccnc2c1c1ncn(c(=O)c1s2)C1CCCCCC1)C
Isomeric SMILES CN(c1ccnc2c1c1ncn(c(=O)c1s2)C1CCCCCC1)C
InChI InChI=1S/C18H22N4OS/c1-21(2)13-9-10-19-17-14(13)15-16(24-17)18(23)22(11-20-15)12-7-5-3-4-6-8-12/h9-12H,3-8H2,1-2H3
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]