LSN2463359   Click here for help

GtoPdb Ligand ID: 6394

Synonyms: LSN 2463359
PDB Ligand
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 1
Rotatable bonds 3
Topological polar surface area 54.88
Molecular weight 265.12
XLogP 2.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(NC(=O)c1ccc(cn1)C#Cc1ccncc1)C
Isomeric SMILES CC(NC(=O)c1ccc(cn1)C#Cc1ccncc1)C
InChI InChI=1S/C16H15N3O/c1-12(2)19-16(20)15-6-5-14(11-18-15)4-3-13-7-9-17-10-8-13/h5-12H,1-2H3,(H,19,20)
InChI Key STAFRSGTRKNXHF-UHFFFAOYSA-N
References
1. Gilmour G, Broad LM, Wafford KA, Britton T, Colvin EM, Fivush A, Gastambide F, Getman B, Heinz BA, McCarthy AP et al.. (2013)
In vitro characterisation of the novel positive allosteric modulators of the mGlu₅ receptor, LSN2463359 and LSN2814617, and their effects on sleep architecture and operant responding in the rat.
Neuropharmacology, 64: 224-39. [PMID:22884720]