compound 13 [Chen et al., 2016]

Ligand id: 9205

Name: compound 13 [Chen et al., 2016]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 94.71
Molecular weight 476.21
XLogP 5.16
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Chen C, Zhu H, Stauffer F, Caravatti G, Vollmer S, Machauer R, Holzer P, Mobitz H, Scheufler C, Klumpp M et al.. (2016)
Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
ACS Medicinal Chemistry Letters, online ahead of print.