Ligand id: 9331

Name: etrasimod

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 62.32
Molecular weight 457.19
XLogP 7.63
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Buvinic S, Briones R, Huidobro-Toro JP. (2002)
P2Y(1) and P2Y(2) receptors are coupled to the NO/cGMP pathway to vasodilate the rat arterial mesenteric bed.
Br J Pharmacol, 136: 847-856. [PMID:12110609]
2. Buzard DJ, Kim SH, Lopez L, Kawasaki A, Zhu X, Moody J, Thoresen L, Calderon I, Ullman B, Han S et al.. (2014)
Discovery of APD334: Design of a Clinical Stage Functional Antagonist of the Sphingosine-1-phosphate-1 Receptor.
ACS Med Chem Lett, 5 (12): 1313-7. [PMID:25516790]