VU-1545   Click here for help

GtoPdb Ligand ID: 4059

Synonyms: VU1545
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 89.54
Molecular weight 402.11
XLogP 5.54
No. Lipinski's rules broken 1
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Canonical SMILES O=C(c1ccc(cc1)[N+](=O)[O-])Nc1cc(nn1c1ccccc1F)c1ccccc1
Isomeric SMILES O=C(c1ccc(cc1)[N+](=O)[O-])Nc1cc(nn1c1ccccc1F)c1ccccc1
InChI InChI=1S/C22H15FN4O3/c23-18-8-4-5-9-20(18)26-21(14-19(25-26)15-6-2-1-3-7-15)24-22(28)16-10-12-17(13-11-16)27(29)30/h1-14H,(H,24,28)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Rn Allosteric modulator Positive 6.8 pKi - 1
pKi 6.8 (Ki 1.56x10-7 M) [1]
mGlu5 receptor Hs Allosteric modulator Positive 8.0 pEC50 - 1
pEC50 8.0 (EC50 9.6x10-9 M) [1]