Ligand id: 9053

Name: CB-839

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 160.12
Molecular weight 571.16
XLogP 6.27
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Gross MI, Demo SD, Dennison JB, Chen L, Chernov-Rogan T, Goyal B, Janes JR, Laidig GJ, Lewis ER, Li J et al.. (2014)
Antitumor activity of the glutaminase inhibitor CB-839 in triple-negative breast cancer.
Mol. Cancer Ther., 13 (4): 890-901. [PMID:24523301]
2. Li J, Chen L, Goyal B, Laidig G, Stanton TF, Sjogren EB. (2013)
Heterocyclic inhibitors of glutaminase.
Patent number: US 8604016 B2. Assignee: Calithera Biosciences Inc.. Priority date: 21/11/2011. Publication date: 10/12/2013.