compound 11a [PMID: 14697765]   Click here for help

GtoPdb Ligand ID: 6426

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 1
Rotatable bonds 3
Topological polar surface area 43.38
Molecular weight 304.12
XLogP 4.01
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1c1ccccn1)C1Nc2c(O1)cccc2
Isomeric SMILES COc1cc(ccc1c1ccccn1)C1Nc2c(O1)cccc2
InChI InChI=1S/C19H16N2O2/c1-22-18-12-13(9-10-14(18)15-6-4-5-11-20-15)19-21-16-7-2-3-8-17(16)23-19/h2-12,19,21H,1H3
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Rn Allosteric modulator Negative 6.8 pKi - 1
pKi 6.8 (Ki 1.59x10-7 M) [1]
mGlu5 receptor Hs Allosteric modulator Negative 7.4 pIC50 - 1
pIC50 7.4 (IC50 4.1x10-8 M) [1]