VU0404251   Click here for help

GtoPdb Ligand ID: 6410

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 51.22
Molecular weight 330.17
XLogP 4.62
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Fc1cccc(c1)COc1ccc(cn1)C(=O)NC(C(C)(C)C)C
Isomeric SMILES Fc1cccc(c1)COc1ccc(cn1)C(=O)N[C@@H](C(C)(C)C)C
InChI InChI=1S/C19H23FN2O2/c1-13(19(2,3)4)22-18(23)15-8-9-17(21-11-15)24-12-14-6-5-7-16(20)10-14/h5-11,13H,12H2,1-4H3,(H,22,23)/t13-/m1/s1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
mGlu5 receptor Rn Allosteric modulator Positive 8.1 pEC50 - 1
pEC50 8.1 (EC50 7.2x10-9 M) [1]
mGlu5 receptor Hs Allosteric modulator Positive 7.2 pEC50 - 1
pEC50 7.2 (EC50 7x10-8 M) [1]