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
SMILES / InChI / InChIKey
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+
InChI Key DXVJRTIPBNBLLB-BJMVGYQFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3Z)-2-amino-3-[(4-hydroxyphenyl)methylidene]prop-1-ene-1,1,3-tricarbonitrile
Synonyms Click here for help
AG-112 | AG112 | tyrphostin A48 | tyrphostin AG 112
Database Links Click here for help
CAS Registry No. 144978-82-5
ChEMBL Ligand CHEMBL76589
GtoPdb PubChem SID 178102536
PubChem CID 5328804
Search Google for chemical match using the InChIKey DXVJRTIPBNBLLB-BJMVGYQFSA-N
Search Google for chemicals with the same backbone DXVJRTIPBNBLLB
UniChem Compound Search for chemical match using the InChIKey DXVJRTIPBNBLLB-BJMVGYQFSA-N
UniChem Connectivity Search for chemical match using the InChIKey DXVJRTIPBNBLLB-BJMVGYQFSA-N