erlotinib

Ligand id: 4920

Name: erlotinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 74.73
Molecular weight 393.17
XLogP 3.14
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. Flockhart DA. 
Drug Interactions: Cytochrome P450 Drug Interaction Table. Indiana University School of Medicine (2007).
Accessed on 18/11/2014. Modified on 18/11/2014. http://medicine.iupui.edu/clinpharm/ddis/clinical-table/
4. 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]
5. Karlgren M, Vildhede A, Norinder U, Wisniewski JR, Kimoto E, Lai Y, Haglund U, Artursson P. (2012)
Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions.
J. Med. Chem.55 (10): 4740-63. [PMID:22541068]
6. 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]
7. Zhang YM, Cockerill S, Guntrip SB, Rusnak D, Smith K, Vanderwall D, Wood E, Lackey K. (2004)
Synthesis and SAR of potent EGFR/erbB2 dual inhibitors.
Bioorg. Med. Chem. Lett.14 (1): 111-4. [PMID:14684309]