macitentan

Ligand id: 7352

Name: macitentan

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 136.6
Molecular weight 585.96
XLogP 3.23
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Bolli MH, Boss C, Binkert C, Buchmann S, Bur D, Hess P, Iglarz M, Meyer S, Rein J, Rey M et al.. (2012)
The discovery of N-[5-(4-bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide (Macitentan), an orally active, potent dual endothelin receptor antagonist.
J. Med. Chem.55 (17): 7849-61. [PMID:22862294]
2. Iglarz M, Binkert C, Morrison K, Fischli W, Gatfield J, Treiber A, Weller T, Bolli MH, Boss C, Buchmann S et al.. (2008)
Pharmacology of macitentan, an orally active tissue-targeting dual endothelin receptor antagonist.
J. Pharmacol. Exp. Ther.327 (3): 736-45. [PMID:18780830]