Ligand id: 8221

Name: epacadostat

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 5
Rotatable bonds 8
Topological polar surface area 155.32
Molecular weight 436.99
XLogP 0.81
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Liu X, Shin N, Koblish HK, Yang G, Wang Q, Wang K, Leffet L, Hansbury MJ, Thomas B, Rupar M et al.. (2010)
Selective inhibition of IDO1 effectively regulates mediators of antitumor immunity.
Blood, 115 (17): 3520-30. [PMID:20197554]
2. Yue EW, Douty B, Wayland B, Bower M, Liu X, Leffet L, Wang Q, Bowman KJ, Hansbury MJ, Liu C et al.. (2009)
Discovery of potent competitive inhibitors of indoleamine 2,3-dioxygenase with in vivo pharmacodynamic activity and efficacy in a mouse melanoma model.
J. Med. Chem., 52 (23): 7364-7. [PMID:19507862]