nilotinib

Ligand id: 5697

Name: nilotinib

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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 97.62
Molecular weight 529.18
XLogP 6.36
No. Lipinski's rules broken 1

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. Hebron ML, Lonskaya I, Moussa CE. (2013)
Nilotinib reverses loss of dopamine neurons and improves motor behavior via autophagic degradation of α-synuclein in Parkinson's disease models.
Hum. Mol. Genet.22 (16): 3315-28. [PMID:23666528]
5. Hebron ML, Lonskaya I, Moussa CE. (2013)
Tyrosine kinase inhibition facilitates autophagic SNCA/α-synuclein clearance.
Autophagy9 (8): 1249-50. [PMID:23787811]
6. Karuppagounder SS, Brahmachari S, Lee Y, Dawson VL, Dawson TM, Ko HS. (2014)
The c-Abl inhibitor, nilotinib, protects dopaminergic neurons in a preclinical animal model of Parkinson's disease.
Sci Rep4: 4874. [PMID:24786396]
7. 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]
8. O'Hare T, Walters DK, Stoffregen EP, Jia T, Manley PW, Mestan J, Cowan-Jacob SW, Lee FY, Heinrich MC, Deininger MW et al.. (2005)
In vitro activity of Bcr-Abl inhibitors AMN107 and BMS-354825 against clinically relevant imatinib-resistant Abl kinase domain mutants.
Cancer Res.65 (11): 4500-5. [PMID:15930265]
9. Tanabe A, Yamamura Y, Kasahara J, Morigaki R, Kaji R, Goto S. (2014)
A novel tyrosine kinase inhibitor AMN107 (nilotinib) normalizes striatal motor behaviors in a mouse model of Parkinson's disease.
Front Cell Neurosci8: 50. [PMID:24600352]
10. 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]