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.
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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)
InChI Key MVZGYPSXNDCANY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-yl]prop-2-enamide
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
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