compound 56 [PMID: 8568816]   

GtoPdb Ligand ID: 5956

Synonyms: PD153035 Analog 56
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 56.27
Molecular weight 387.06
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)Br
Isomeric SMILES CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)Br
InChI InChI=1S/C18H18BrN3O2/c1-3-23-16-9-14-15(10-17(16)24-4-2)20-11-21-18(14)22-13-7-5-6-12(19)8-13/h5-11H,3-4H2,1-2H3,(H,20,21,22)
InChI Key YXOXHAUUTIOBDA-UHFFFAOYSA-N
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. Bridges AJ, Zhou H, Cody DR, Rewcastle GW, McMichael A, Showalter HD, Fry DW, Kraker AJ, Denny WA. (1996)
Tyrosine kinase inhibitors. 8. An unusually steep structure-activity relationship for analogues of 4-(3-bromoanilino)-6,7-dimethoxyquinazoline (PD 153035), a potent inhibitor of the epidermal growth factor receptor.
J. Med. Chem., 39 (1): 267-76. [PMID:8568816]
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]