VU0240382   Click here for help

GtoPdb Ligand ID: 6422

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 29.1
Molecular weight 247.1
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1NCCc2c1ccc(c2)C#Cc1ccccc1
Isomeric SMILES O=C1NCCc2c1ccc(c2)C#Cc1ccccc1
InChI InChI=1S/C17H13NO/c19-17-16-9-8-14(12-15(16)10-11-18-17)7-6-13-4-2-1-3-5-13/h1-5,8-9,12H,10-11H2,(H,18,19)
InChI Key BOVJHNHRQNCDEQ-UHFFFAOYSA-N
References
1. Noetzel MJ, Rook JM, Vinson PN, Cho HP, Days E, Zhou Y, Rodriguez AL, Lavreysen H, Stauffer SR, Niswender CM et al.. (2012)
Functional impact of allosteric agonist activity of selective positive allosteric modulators of metabotropic glutamate receptor subtype 5 in regulating central nervous system function.
Mol Pharmacol, 81 (2): 120-33. [PMID:22021324]