compound 4 [PMID: 21105727]   Click here for help

GtoPdb Ligand ID: 6224

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 80.15
Molecular weight 324.11
XLogP 2.14
No. Lipinski's rules broken 0
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Canonical SMILES ON=C1c2ccccc2OC2(C1C2)C(=O)Nc1ccc(cc1)OC
Isomeric SMILES O/N=C\1/c2ccccc2OC2(C1C2)C(=O)Nc1ccc(cc1)OC
InChI InChI=1S/C18H16N2O4/c1-23-12-8-6-11(7-9-12)19-17(21)18-10-14(18)16(20-22)13-4-2-3-5-15(13)24-18/h2-9,14,22H,10H2,1H3,(H,19,21)/b20-16-
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu2 receptor Hs Allosteric modulator Negative 6.1 pKi - 1
pKi 6.1 (Ki 8x10-7 M) [1]
mGlu3 receptor Hs Allosteric modulator Positive 5.0 pEC50 - 1
pEC50 5.0 (EC50 1.04x10-5 M) [1]
mGlu2 receptor Hs Allosteric modulator Negative 6.0 pIC50 - 1
pIC50 6.0 (IC50 1x10-6 M) [1]