VU-29   Click here for help

GtoPdb Ligand ID: 6403

Synonyms: VU 29
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 92.22
Molecular weight 384.12
XLogP 5.38
No. Lipinski's rules broken 1
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Canonical SMILES O=C(c1ccc(cc1)N(=O)=O)Nc1cc(nn1c1ccccc1)c1ccccc1
Isomeric SMILES O=C(c1ccc(cc1)N(=O)=O)Nc1cc(nn1c1ccccc1)c1ccccc1
InChI InChI=1S/C22H16N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)23-21-15-20(16-7-3-1-4-8-16)24-25(21)18-9-5-2-6-10-18/h1-15H,(H,23,27)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Rn Allosteric modulator Positive 6.6 pKi - 1
pKi 6.6 (Ki 2.44x10-7 M) [1]
mGlu5 receptor Rn Allosteric modulator Positive 8.1 pEC50 - 1
pEC50 8.1 (EC50 9x10-9 M) [1]