EGFR/ErbB-2 inhibitor

Ligand id: 5964

Name: EGFR/ErbB-2 inhibitor

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 65.5
Molecular weight 387.16
XLogP 5.65
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. Cockerill S, Stubberfield C, Stables J, Carter M, Guntrip S, Smith K, McKeown S, Shaw R, Topley P, Thomsen L et al.. (2001)
Indazolylamino quinazolines and pyridopyrimidines as inhibitors of the EGFr and C-erbB-2.
Bioorg. Med. Chem. Lett.11 (11): 1401-5. [PMID:11378364]
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. Huang H, Jia Q, Ma J, Qin G, Chen Y, Xi Y, Lin L, Zhu W, Ding J, Jiang H et al.. (2009)
Discovering novel quercetin-3-O-amino acid-esters as a new class of Src tyrosine kinase inhibitors.
Eur J Med Chem44 (5): 1982-8. [PMID:19041163]