Ligand id: 7643

Name: AEE788

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 60.08
Molecular weight 440.27
XLogP 5.6
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Baselga J, Mita AC, Sch√∂ffski P, Dumez H, Rojo F, Tabernero J, DiLea C, Mietlowski W, Low C, Huang J et al.. (2012)
Using pharmacokinetic and pharmacodynamic data in early decision making regarding drug development: a phase I clinical trial evaluating tyrosine kinase inhibitor, AEE788.
Clin. Cancer Res., 18 (22): 6364-72. [PMID:23014528]
2. Traxler P, Allegrini PR, Brandt R, Brueggen J, Cozens R, Fabbro D, Grosios K, Lane HA, McSheehy P, Mestan J et al.. (2004)
AEE788: a dual family epidermal growth factor receptor/ErbB2 and vascular endothelial growth factor receptor tyrosine kinase inhibitor with antitumor and antiangiogenic activity.
Cancer Res., 64 (14): 4931-41. [PMID:15256466]