compound 27 [PMID: 20346665]   Click here for help

GtoPdb Ligand ID: 6210

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 114.41
Molecular weight 323.08
XLogP 2.47
No. Lipinski's rules broken 0
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Canonical SMILES Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(N)nc(n1)C
Isomeric SMILES Cc1ccc(cc1)n1cnc2c(c1=O)sc1c2c(N)nc(n1)C
InChI InChI=1S/C16H13N5OS/c1-8-3-5-10(6-4-8)21-7-18-12-11-14(17)19-9(2)20-15(11)23-13(12)16(21)22/h3-7H,1-2H3,(H2,17,19,20)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu1 receptor Rn Allosteric modulator Negative 8.1 pKi - 1
pKi 8.1 (Ki 7.9x10-9 M) [1]
mGlu1 receptor Hs Allosteric modulator Negative 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.7x10-8 M) [1]