Ligand id: 5659

Name: axitinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 95.97
Molecular weight 386.12
XLogP 5.77
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. 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]
2. Laufer R, Forrest B, Li SW, Liu Y, Sampson P, Edwards L, Lang Y, Awrey DE, Mao G, Plotnikova O et al.. (2013)
The discovery of PLK4 inhibitors: (E)-3-((1H-Indazol-6-yl)methylene)indolin-2-ones as novel antiproliferative agents.
J. Med. Chem., 56 (15): 6069-87. [PMID:23829549]
3. Lee K, Jeong KW, Lee Y, Song JY, Kim MS, Lee GS, Kim Y. (2010)
Pharmacophore modeling and virtual screening studies for new VEGFR-2 kinase inhibitors.
Eur J Med Chem, 45 (11): 5420-7. [PMID:20869793]
4. 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]