Ligand id: 7552

Name: selexipag

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 109.87
Molecular weight 496.21
XLogP 6.24
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Asaki T, Hamamoto T, Sugiyama Y, Kuwano K, Kuwabara K. (2007)
Structure-activity studies on diphenylpyrazine derivatives: a novel class of prostacyclin receptor agonists.
Bioorg. Med. Chem., 15 (21): 6692-704. [PMID:17764960]
2. Kuwano K, Hashino A, Asaki T, Hamamoto T, Yamada T, Okubo K, Kuwabara K. (2007)
2-[4-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]butoxy]-N-(methylsulfonyl)acetamide (NS-304), an orally available and long-acting prostacyclin receptor agonist prodrug.
J. Pharmacol. Exp. Ther., 322 (3): 1181-8. [PMID:17545310]
3. Moncada S, Gryglewski R, Bunting S, Vane JR. (1976)
An enzyme isolated from arteries transforms prostaglandin endoperoxides to an unstable substance that inhibits platelet aggregation.
Nature, 263 (5579): 663-5. [PMID:802670]
4. Negishi M, Sugimoto Y, Ichikawa A. (1993)
Prostanoid receptors and their biological actions.
Prog. Lipid Res., 32 (4): 417-34. [PMID:8309950]
5. Sitbon O, Morrell N. (2012)
Pathways in pulmonary arterial hypertension: the future is here.
Eur Respir Rev, 21 (126): 321-7. [PMID:23204120]