pelitinib   Click here for help

GtoPdb Ligand ID: 7644

Synonyms: EKB-569
PDB Ligand
Compound class: Synthetic organic
Comment: Pelitinib is an irreversible inhibitor of EGFR and HER2.
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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 9
Topological polar surface area 90.28
Molecular weight 467.15
XLogP 3.56
No. Lipinski's rules broken 0
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Canonical SMILES CCOc1cc2ncc(c(c2cc1NC(=O)C=CCN(C)C)Nc1ccc(c(c1)Cl)F)C#N
Isomeric SMILES CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/CN(C)C)Nc1ccc(c(c1)Cl)F)C#N
InChI InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
8462 pelitinib
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Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-1216524
Reactome Reaction Reactome logo R-HSA-1220611, R-HSA-1225978
Other databases
CAS Registry No. 257933-82-7
ChEMBL Ligand CHEMBL607707
GtoPdb PubChem SID 223365979
PubChem CID 6445562
RCSB PDB Ligand 93J
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Pelitinib (links to external site)
Cat. No. 6349