CGS8216   

GtoPdb Ligand ID: 4156

Synonyms: CGS 8216 | CGS-8216 [1]
Compound class: Synthetic organic
Comment: Please note that ChEMBL represents this compound as a tautomer of our structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 50.16
Molecular weight 261.09
XLogP 3.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=c1n([nH]c2c1cnc1c2cccc1)c1ccccc1
Isomeric SMILES O=c1n([nH]c2c1cnc1c2cccc1)c1ccccc1
InChI InChI=1S/C16H11N3O/c20-16-13-10-17-14-9-5-4-8-12(14)15(13)18-19(16)11-6-2-1-3-7-11/h1-10,18H
InChI Key XTYGFVVANLMBHE-UHFFFAOYSA-N
References
1. Huang Q, He X, Ma C, Liu R, Yu S, Dayer CA, Wenger GR, McKernan R, Cook JM. (2000)
Pharmacophore/receptor models for GABA(A)/BzR subtypes (alpha1beta3gamma2, alpha5beta3gamma2, and alpha6beta3gamma2) via a comprehensive ligand-mapping approach.
J. Med. Chem., 43 (1): 71-95. [PMID:10633039]