zipalertinib   Click here for help

GtoPdb Ligand ID: 11889

Synonyms: CLN-081 | CLN081 | TAS-6417 | TAS6417
PDB Ligand
Compound class: Synthetic organic
Comment: The chemical structure for zipalertinib was revealed in WHO proposed INN list 126 (Jan 2022), in which it was described as a tyrosine kinase inhibitor and antineoplastic agent. Its SMILES matches it to the EGFR inhibitor TAS-6417 (now re-coded as CLN-081) [1] via PubChem. TAS-6417 was designed to selectively target EGFR with exon 20 insertion mutations, which are well defined drivers of non-small cell lung cancer. It is an orally available compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 98.72
Molecular weight 396.17
XLogP 3.67
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)N[C@H]1C=C(C)c2n(C1)c1ncnc(c1c2c1cnc2c(c1)cccc2)N
Isomeric SMILES Nc1ncnc2c1c(c1C(=C[C@@H](Cn21)NC(=O)C=C)C)c1cnc2ccccc2c1
InChI InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
11972 zipalertinib
Synonyms Click here for help
CLN-081 | CLN081 | TAS-6417 | TAS6417
Database Links Click here for help
CAS Registry No. 1661854-97-2 (source: WHO INN record)
ChEMBL Ligand CHEMBL4650281
GtoPdb PubChem SID 461663445
PubChem CID 117918742
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