A-794282   Click here for help

GtoPdb Ligand ID: 6211

Synonyms: A 794282 | A794282 | compound 1n [PMID: 16279797] [1]
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 0
Rotatable bonds 3
Topological polar surface area 78.74
Molecular weight 350.12
XLogP 3.96
No. Lipinski's rules broken 0
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Canonical SMILES CCc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(ccn1)N(C)C
Isomeric SMILES CCc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(ccn1)N(C)C
InChI InChI=1S/C19H18N4OS/c1-4-12-5-7-13(8-6-12)23-11-21-16-15-14(22(2)3)9-10-20-18(15)25-17(16)19(23)24/h5-11H,4H2,1-3H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu1 receptor Hs Allosteric modulator Negative 8.5 pIC50 - 1
pIC50 8.5 (IC50 3x10-9 M) [1]
mGlu1 receptor Rn Allosteric modulator Negative 8.3 pIC50 - 2
pIC50 8.3 (IC50 4.7x10-9 M) [2]