Ligand id: 5742

Name: netupitant

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 39.68
Molecular weight 578.25
XLogP 8.7
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Gralla RJ, Bosnjak SM, Hontsa A, Balser C, Rizzi G, Rossi G, Borroni ME, Jordan K. (2014)
A phase III study evaluating the safety and efficacy of NEPA, a fixed-dose combination of netupitant and palonosetron, for prevention of chemotherapy-induced nausea and vomiting over repeated cycles of chemotherapy.
Ann. Oncol., 25 (7): 1333-9. [PMID:24631949]
2. Hoffmann T, Bös M, Stadler H, Schnider P, Hunkeler W, Godel T, Galley G, Ballard TM, Higgins GA, Poli SM et al.. (2006)
Design and synthesis of a novel, achiral class of highly potent and selective, orally active neurokinin-1 receptor antagonists.
Bioorg. Med. Chem. Lett., 16 (5): 1362-5. [PMID:16332435]