AG 112   Click here for help

GtoPdb Ligand ID: 5913

Synonyms: AG-112 | AG112 | tyrphostin A48 | tyrphostin AG 112
Compound class: Synthetic organic
Comment: AG 112 is a tyrphostin compound that acts as an inhibitor of the epidermal growth factor receptor (EGFR) tyrosine kinase. AG 112 is compound 48 in [3].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 117.62
Molecular weight 236.07
XLogP 0.67
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES N#CC(=Cc1ccc(cc1)O)C(=C(C#N)C#N)N
Isomeric SMILES N#C/C(=C\c1ccc(cc1)O)/C(=C(C#N)C#N)N
InChI InChI=1S/C13H8N4O/c14-6-10(13(17)11(7-15)8-16)5-9-1-3-12(18)4-2-9/h1-5,18H,17H2/b10-5+
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. 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]
3. Gazit A, Yaish P, Gilon C, Levitzki A. (1989)
Tyrphostins I: synthesis and biological activity of protein tyrosine kinase inhibitors.
J Med Chem, 32 (10): 2344-52. [PMID:2552117]