pyrrolidine MCHR1 antagonist 1   Click here for help

GtoPdb Ligand ID: 7756

Compound class: Synthetic organic
Comment: The synthesis of this MCH1 receptor antagonist is described in [1].
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 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 71.03
Molecular weight 472.21
XLogP 3.25
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COc1ccc(cc1)C1CN(CC1CC(=O)Nc1cccc(c1)Cl)CCC1(O)CCOCC1
Isomeric SMILES COc1ccc(cc1)[C@H]1CN(C[C@@H]1CC(=O)Nc1cccc(c1)Cl)CCC1(O)CCOCC1
InChI InChI=1S/C26H33ClN2O4/c1-32-23-7-5-19(6-8-23)24-18-29(12-9-26(31)10-13-33-14-11-26)17-20(24)15-25(30)28-22-4-2-3-21(27)16-22/h2-8,16,20,24,31H,9-15,17-18H2,1H3,(H,28,30)/t20-,24+/m0/s1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
MCH1 receptor Primary target of this compound Hs Antagonist Antagonist 7.2 pIC50 - 1
pIC50 7.2 (IC50 6x10-8 M) [1]