Ligand id: 5749

Name: rolapitant

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 50.36
Molecular weight 500.19
XLogP 7.55
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Duffy RA, Morgan C, Naylor R, Higgins GA, Varty GB, Lachowicz JE, Parker EM. (2012)
Rolapitant (SCH 619734): a potent, selective and orally active neurokinin NK1 receptor antagonist with centrally-mediated antiemetic effects in ferrets.
Pharmacol. Biochem. Behav., 102 (1): 95-100. [PMID:22497992]
2. Paliwal S, Reichard GA, Wang C, Xiao D, Tsu H-Ci, Shih N-Y, Arredondo JD, Wrobleski ML, Palani A. (2011)
Nk1 antagonists.
Patent number: US20110098468 A1. Assignee: Opko Health, Inc.. Priority date: 18/12/2001. Publication date: 28/04/2011.
3. Paliwal S, Reichard GA, Wang C, Xiao D, Tsui H-C, Shih N-Y, Arredondo JD, Wrobleski ML, Palani A. (2006)
NK1 antagonists.
Patent number: US7049320 B2. Assignee: Schering Corporation. Priority date: 18/12/2001. Publication date: 23/05/2006.