VU0424465   Click here for help

GtoPdb Ligand ID: 6411

Synonyms: ML273
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 62.22
Molecular weight 326.14
XLogP 3.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1cccc(c1)C#Cc1ccc(nc1)C(=O)NC(C(O)(C)C)C
Isomeric SMILES Fc1cccc(c1)C#Cc1ccc(nc1)C(=O)N[C@@H](C(O)(C)C)C
InChI InChI=1S/C19H19FN2O2/c1-13(19(2,3)24)22-18(23)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h4-6,9-13,24H,1-3H3,(H,22,23)/t13-/m1/s1
InChI Key ZPKZAFDYFVJULO-CYBMUJFWSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Rn Allosteric modulator Positive 8.8 pEC50 - 1
pEC50 8.8 (EC50 1.5x10-9 M) [1]
mGlu5 receptor Rn Agonist Agonist 6.8 pEC50 - 1
pEC50 6.8 (EC50 1.71x10-7 M) [1]