compound 31 [PMID: 20936789]

Ligand id: 8180

Name: compound 31 [PMID: 20936789]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 120.03
Molecular weight 416.21
XLogP 1.26
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Whelligan DK, Solanki S, Taylor D, Thomson DW, Cheung KM, Boxall K, Mas-Droux C, Barillari C, Burns S, Grummitt CG et al.. (2010)
Aminopyrazine inhibitors binding to an unusual inactive conformation of the mitotic kinase Nek2: SAR and structural characterization.
J. Med. Chem., 53 (21): 7682-98. [PMID:20936789]