Ligand id: 9319

Name: amiselimod

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 75.71
Molecular weight 377.22
XLogP 4.98
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Kiuchi M, Marukawa K, Kobayashi N, Sugahara K. (2009)
Amine Compound and Use Thereof for Medical Purposes.
Patent number: US20090137530. Assignee: Mitsubishi Tanabe Pharma Corporation. Priority date: 15/12/2005. Publication date: 28/05/2009.
2. Subei AM, Cohen JA. (2015)
Sphingosine 1-phosphate receptor modulators in multiple sclerosis.
CNS Drugs, 29 (7): 565-75. [PMID:26239599]
3. Sugahara K, Maeda Y, Shimano K, Mogami A, Kataoka H, Ogawa K, Hikida K, Kumagai H, Asayama M, Yamamoto T et al.. (2017)
Amiselimod, a novel sphingosine 1-phosphate receptor-1 modulator, has potent therapeutic efficacy for autoimmune diseases, with low bradycardia risk.
Br. J. Pharmacol., 174 (1): 15-27. [PMID:27714763]