Ligand id: 9150

Name: naldemedine

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 141.18
Molecular weight 570.25
XLogP 3.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Inagaki M, Kume M, Tamura Y, Hara S, Goto Y, Haga N, Hasegawa T, Nakamura T, Koike K, Oonishi S et al.. (2019)
Discovery of naldemedine: A potent and orally available opioid receptor antagonist for treatment of opioid-induced adverse effects.
Bioorg. Med. Chem. Lett., 29 (1): 73-77. [PMID:30446313]
2. Mashimo A, Ichiio S. (2013)
Preparation containing 6,7-unsaturated-7-carbamoylmorphinan derivative.
Patent number: WO2013172297 A1. Assignee: Shionogi & Co., Ltd. Priority date: 14/05/2012. Publication date: 21/11/2013.