Ligand id: 8963

Name: BO1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 108.42
Molecular weight 363.03
XLogP 5
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Crespan E, Radi M, Zanoli S, Schenone S, Botta M, Maga G. (2010)
Dual Src and Abl inhibitors target wild type Abl and the AblT315I Imatinib-resistant mutant with different mechanisms.
Bioorg. Med. Chem., 18 (11): 3999-4008. [PMID:20451394]
2. Fallacara AL, Tintori C, Radi M, Schenone S, Botta M. (2014)
Insight into the allosteric inhibition of Abl kinase.
J Chem Inf Model, 54 (5): 1325-38. [PMID:24787133]
3. Radi M, Crespan E, Botta G, Falchi F, Maga G, Manetti F, Corradi V, Mancini M, Santucci MA, Schenone S et al.. (2008)
Discovery and SAR of 1,3,4-thiadiazole derivatives as potent Abl tyrosine kinase inhibitors and cytodifferentiating agents.
Bioorg. Med. Chem. Lett., 18 (3): 1207-11. [PMID:18078752]