allitinib   Click here for help

GtoPdb Ligand ID: 9912

Synonyms: ALL-3 | AST-1306 | AST1306
Compound class: Synthetic organic
Comment: Allitinib (AST-1306) is an irreversible inhibitor of the wild-type epidermal growth factor receptor (EGFR) and ErbB2 (HER2) [1]. It also inhibits the mutant EGFRT790M/L858R. Allitinib was designed by Allist Pharmaceuticals to overcome acquired resistance to EGFR inhibitor therapy. It is active in vitro and in vivo.
Allitinib is a 'pseudo' INN, that takes the form of an INN, but has not been submitted to the World Health Organisation for ratification.
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 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 76.14
Molecular weight 448.11
XLogP 4.98
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
Isomeric SMILES C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1cccc(c1)F
InChI InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
ALL-3 | AST-1306 | AST1306
Database Links Click here for help
ChEMBL Ligand CHEMBL1947204
GtoPdb PubChem SID 363894206
PubChem CID 24739943
Search Google for chemical match using the InChIKey MVZGYPSXNDCANY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MVZGYPSXNDCANY
UniChem Compound Search for chemical match using the InChIKey MVZGYPSXNDCANY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MVZGYPSXNDCANY-UHFFFAOYSA-N