GR 196429   Click here for help

GtoPdb Ligand ID: 1349

Synonyms: GR-196429 | GR196429
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 41.57
Molecular weight 246.14
XLogP 1.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCCN1CCc2c1c1CCOc1cc2
Isomeric SMILES CC(=O)NCCN1CCc2c1c1CCOc1cc2
InChI InChI=1S/C14H18N2O2/c1-10(17)15-6-8-16-7-4-11-2-3-13-12(14(11)16)5-9-18-13/h2-3H,4-9H2,1H3,(H,15,17)
InChI Key LTYWTNUOUBBVNZ-UHFFFAOYSA-N
References
1. Beresford IJ, Browning C, Starkey SJ, Brown J, Foord SM, Coughlan J, North PC, Dubocovich ML, Hagan RM. (1998)
GR196429: a nonindolic agonist at high-affinity melatonin receptors.
J Pharmacol Exp Ther, 285 (3): 1239-45. [PMID:9618428]
2. Browning C, Beresford I, Fraser N, Giles H. (2000)
Pharmacological characterization of human recombinant melatonin mt(1) and MT(2) receptors.
Br J Pharmacol, 129 (5): 877-86. [PMID:10696085]