compound 10 [PMID: 15482906]   Click here for help

GtoPdb Ligand ID: 6450

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 4
Topological polar surface area 78.09
Molecular weight 334.1
XLogP 3.07
No. Lipinski's rules broken 0
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Canonical SMILES Fc1cc(Oc2cccnc2)cc(c1)n1nnc(n1)c1ccccn1
Isomeric SMILES Fc1cc(Oc2cccnc2)cc(c1)n1nnc(n1)c1ccccn1
InChI InChI=1S/C17H11FN6O/c18-12-8-13(10-15(9-12)25-14-4-3-6-19-11-14)24-22-17(21-23-24)16-5-1-2-7-20-16/h1-11H
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Hs Allosteric modulator Negative 7.9 pKi - 1
pKi 7.9 (Ki 1.2x10-8 M) [1]
mGlu5 receptor Hs Allosteric modulator Negative 8.2 pIC50 - 1
pIC50 8.2 (IC50 6.7x10-9 M) [1]