canertinib

Ligand id: 5675

Name: canertinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 88.61
Molecular weight 485.16
XLogP 3.04
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Allen LF, Lenehan PF, Eiseman IA, Elliott WL, Fry DW. (2002)
Potential benefits of the irreversible pan-erbB inhibitor, CI-1033, in the treatment of breast cancer.
Semin. Oncol.29 (3 Suppl 11): 11-21. [PMID:12138393]
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. Rao GS, Murray S, Ethier SP. (2000)
Radiosensitization of human breast cancer cells by a novel ErbB family receptor tyrosine kinase inhibitor.
Int. J. Radiat. Oncol. Biol. Phys.48 (5): 1519-28. [PMID:11121658]
4. Smaill JB, Rewcastle GW, Loo JA, Greis KD, Chan OH, Reyner EL, Lipka E, Showalter HD, Vincent PW, Elliott WL et al.. (2000)
Tyrosine kinase inhibitors. 17. Irreversible inhibitors of the epidermal growth factor receptor: 4-(phenylamino)quinazoline- and 4-(phenylamino)pyrido[3,2-d]pyrimidine-6-acrylamides bearing additional solubilizing functions.
J. Med. Chem.43 (7): 1380-97. [PMID:10753475]
5. 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]