NCFP   Click here for help

GtoPdb Ligand ID: 6471

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 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 79.37
Molecular weight 409.06
XLogP 3.44
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Clc1ccc(c(c1)CN1C(=O)c2c(C1=O)c(F)ccc2)NC(=O)c1ccccn1
Isomeric SMILES Clc1ccc(c(c1)CN1C(=O)c2c(C1=O)c(F)ccc2)NC(=O)c1ccccn1
InChI InChI=1S/C21H13ClFN3O3/c22-13-7-8-16(25-19(27)17-6-1-2-9-24-17)12(10-13)11-26-20(28)14-4-3-5-15(23)18(14)21(26)29/h1-10H,11H2,(H,25,27)
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 6.0 – 6.7 pEC50 - 1
pEC50 6.7 (EC50 2.14x10-7 M) EC50 with high mGlu5 expression [1]
pEC50 6.4 (EC50 3.7x10-7 M) EC50 with low mGlu5 expression [1]
pEC50 6.0 (EC50 9.69x10-7 M) EC50 from assay using rat astrocytes [1]