CDPPB   Click here for help

GtoPdb Ligand ID: 1422

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 1
Rotatable bonds 5
Topological polar surface area 70.19
Molecular weight 364.13
XLogP 5.21
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1
Isomeric SMILES N#Cc1cccc(c1)C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1
InChI InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)
InChI Key BKUIZWILNWHFHD-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Hs Allosteric modulator Positive 7.6 – 8.0 pEC50 - 1-2
pEC50 7.6 – 8.0 [1-2]
mGlu5 receptor Rn Allosteric modulator Positive 7.7 pEC50 - 2
pEC50 7.7 [2]