Ligand id: 904

Name: PD-140548

Structure and Physico-chemical Properties

2D Structure
Click here for structure editor
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 120.52
Molecular weight 557.29
XLogP 5.45
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Boden PR, Higginbottom M, Hill DR, Horwell DC, Hughes J, Rees DC, Roberts E, Singh L, Suman-Chauhan N, Woodruff GN. (1993)
Cholecystokinin dipeptoid antagonists: design, synthesis, and anxiolytic profile of some novel CCK-A and CCK-B selective and "mixed" CCK-A/CCK-B antagonists.
J Med Chem, 36: 552-565. [PMID:7684452]
2. Singh L, Field MJ, Hill DR, Horwell DC, McKnight AT, Roberts E, Tang KW, Woodruff GN. (1995)
Peptoid CCK receptor antagonists: pharmacological evaluation of CCKA, CCKB and mixed CCKA/B receptor antagonists.
Eur. J. Pharmacol., 286 (2): 185-91. [PMID:8605955]