imatinib

Ligand id: 5687

Name: imatinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 86.28
Molecular weight 493.26
XLogP 4.27
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Anastassiadis T, Deacon SW, Devarajan K, Ma H, Peterson JR. (2011)
Comprehensive assay of kinase catalytic activity reveals features of kinase inhibitor selectivity.
Nat. Biotechnol.29 (11): 1039-45. [PMID:22037377]
2. Davis MI, Hunt JP, Herrgard S, Ciceri P, Wodicka LM, Pallares G, Hocker M, Treiber DK, Zarrinkar PP. (2011)
Comprehensive analysis of kinase inhibitor selectivity.
Nat. Biotechnol.29 (11): 1046-51. [PMID:22037378]
3. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ. (2013)
A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.
Biochem. J.451 (2): 313-28. [PMID:23398362]
4. Horio T, Hamasaki T, Inoue T, Wakayama T, Itou S, Naito H, Asaki T, Hayase H, Niwa T. (2007)
Structural factors contributing to the Abl/Lyn dual inhibitory activity of 3-substituted benzamide derivatives.
Bioorg. Med. Chem. Lett.17 (10): 2712-7. [PMID:17376680]
5. Kim HG, Tan L, Weisberg EL, Liu F, Canning P, Choi HG, Ezell SA, Wu H, Zhao Z, Wang J et al.. (2013)
Discovery of a potent and selective DDR1 receptor tyrosine kinase inhibitor.
ACS Chem. Biol.8 (10): 2145-50. [PMID:23899692]
6. Rhee CK, Kim JW, Park CK, Kim JS, Kang JY, Kim SJ, Kim SC, Kwon SS, Kim YK, Park SH et al.. (2011)
Effect of imatinib on airway smooth muscle thickening in a murine model of chronic asthma.
Int. Arch. Allergy Immunol.155 (3): 243-51. [PMID:21293142]
7. Takeuchi K, Koike K, Kamijo T, Ishida S, Nakazawa Y, Kurokawa Y, Sakashita K, Kinoshita T, Matsuzawa S, Shiohara M et al.. (2003)
STI571 inhibits growth and adhesion of human mast cells in culture.
J. Leukoc. Biol.74 (6): 1026-34. [PMID:12960256]
8. Ustun C, DeRemer DL, Akin C. (2011)
Tyrosine kinase inhibitors in the treatment of systemic mastocytosis.
Leuk. Res.35 (9): 1143-52. [PMID:21641642]
9. Wodicka LM, Ciceri P, Davis MI, Hunt JP, Floyd M, Salerno S, Hua XH, Ford JM, Armstrong RC, Zarrinkar PP et al.. (2010)
Activation state-dependent binding of small molecule kinase inhibitors: structural insights from biochemistry.
Chem. Biol.17 (11): 1241-9. [PMID:21095574]