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
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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)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Rn Allosteric modulator Neutral 6.3 pKB - 1
pKB 6.3 [1]
GABAB receptor Hs Allosteric modulator Positive 4.7 pKB - 1-2
pKB 4.7 [1-2]
Ligand mentioned in the following text fields