A-841720   Click here for help

GtoPdb Ligand ID: 3953

Synonyms: A 841720 | A841720
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 82.5
Molecular weight 343.15
XLogP 2.32
No. Lipinski's rules broken 0
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Canonical SMILES CN(c1ccnc2c1c1ncn(c(=O)c1s2)N1CCCCCC1)C
Isomeric SMILES CN(c1ccnc2c1c1ncn(c(=O)c1s2)N1CCCCCC1)C
InChI InChI=1S/C17H21N5OS/c1-20(2)12-7-8-18-16-13(12)14-15(24-16)17(23)22(11-19-14)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3
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. 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]