compound 8 [PMID: 15482908]   Click here for help

GtoPdb Ligand ID: 6448

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 0
Rotatable bonds 2
Topological polar surface area 79.76
Molecular weight 266.07
XLogP 2.56
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1cc(F)cc(c1)n1nnc(n1)c1ccccn1
Isomeric SMILES N#Cc1cc(F)cc(c1)n1nnc(n1)c1ccccn1
InChI InChI=1S/C13H7FN6/c14-10-5-9(8-15)6-11(7-10)20-18-13(17-19-20)12-3-1-2-4-16-12/h1-7H
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Rn Allosteric modulator Negative 7.8 pKi - 1
pKi 7.8 (Ki 1.4x10-8 M) [1]
mGlu5 receptor Hs Allosteric modulator Negative 8.4 pIC50 - 1
pIC50 8.4 (IC50 3.9x10-9 M) [1]