VU0240382   Click here for help

GtoPdb Ligand ID: 6422

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 0
Topological polar surface area 29.1
Molecular weight 247.1
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1NCCc2c1ccc(c2)C#Cc1ccccc1
Isomeric SMILES O=C1NCCc2c1ccc(c2)C#Cc1ccccc1
InChI InChI=1S/C17H13NO/c19-17-16-9-8-14(12-15(16)10-11-18-17)7-6-13-4-2-1-3-5-13/h1-5,8-9,12H,10-11H2,(H,18,19)
InChI Key BOVJHNHRQNCDEQ-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Rn Allosteric modulator Positive 7.4 pEC50 - 1
pEC50 7.4 (EC50 3.9x10-8 M) [1]