firmonertinib   Click here for help

GtoPdb Ligand ID: 10477

Synonyms: alflutinib (pseudo INN) | ASK120067 | AST-2818 | AST2818 | example 3 [US10072002B2] | furmonertinib | Ivesa®
Approved drug
firmonertinib is an approved drug (China (2021))
Compound class: Synthetic organic
Comment: Firmonertinib (AST2818; formerly furmonertinib) is a receptor tyrosine kinase inhibitor that targets mutant forms of the EGFR more effectively than the wild type receptor kinase, with notable potency vs. the T790M resistance mutation. Firmonertinib is the formal WHO INN. It has an irreversible binding mode. AST2818's chemical structure is claimed as example 3 in Shanghai Allist Pharmaceuticals' patent US10072002B2 [2]. Note that AST2818 is administered clinically as the mesylate.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 13
Topological polar surface area 100.44
Molecular weight 568.25
XLogP 5.22
No. Lipinski's rules broken 2
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Canonical SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(nc1N(CCN(C)C)C)OCC(F)(F)F
Isomeric SMILES C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(nc1N(CCN(C)C)C)OCC(F)(F)F
InChI InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (China (2021))
IUPAC Name Click here for help
Synonyms Click here for help
alflutinib (pseudo INN) | ASK120067 | AST-2818 | AST2818 | example 3 [US10072002B2] | furmonertinib | Ivesa®
Database Links Click here for help
CAS Registry No. 1869057-83-9 (source: WHO INN record)
ChEMBL Ligand CHEMBL4297258
GtoPdb PubChem SID 385612236
PubChem CID 118861389
Search Google for chemical match using the InChIKey GHKOONMJXNWOIW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GHKOONMJXNWOIW
UniChem Compound Search for chemical match using the InChIKey GHKOONMJXNWOIW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GHKOONMJXNWOIW-UHFFFAOYSA-N