GS39783   Click here for help

GtoPdb Ligand ID: 5446

Synonyms: GS-39783
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 2
Rotatable bonds 6
Topological polar surface area 118.28
Molecular weight 337.16
XLogP 5.43
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CSc1nc(NC2CCCC2)c(c(n1)NC1CCCC1)[N+](=O)[O-]
Isomeric SMILES CSc1nc(NC2CCCC2)c(c(n1)NC1CCCC1)[N+](=O)[O-]
InChI InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)
InChI Key GSGVDKOCBKBMGG-UHFFFAOYSA-N
References
1. Hellyer SD, Albold S, Wang T, Chen ANY, May LT, Leach K, Gregory KJ. (2018)
"Selective" Class C G Protein-Coupled Receptor Modulators Are Neutral or Biased mGlu5 Allosteric Ligands.
Mol. Pharmacol., 93 (5): 504-514. [PMID:29514854]
2. Urwyler S, Pozza MF, Lingenhoehl K, Mosbacher J, Lampert C, Froestl W, Koller M, Kaupmann K. (2003)
N,N'-Dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine (GS39783) and structurally related compounds: novel allosteric enhancers of gamma-aminobutyric acidB receptor function.
J. Pharmacol. Exp. Ther., 307 (1): 322-30. [PMID:12954816]