canertinib   Click here for help

GtoPdb Ligand ID: 5675

Synonyms: CI 1033 | CI-1033 | PD 183805 dihydrochloride [6]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Canertinib is an irreversible inhibitor which blocks signal transduction through all four members of the erbB family [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 88.61
Molecular weight 485.16
XLogP 3.08
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)Nc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
Isomeric SMILES C=CC(=O)Nc1cc2c(ncnc2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F
InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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
8256 canertinib
Synonyms Click here for help
CI 1033 | CI-1033 | PD 183805 dihydrochloride [6]
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-1227677
Reactome Reaction Reactome logo R-HSA-1220611, R-HSA-1225978, R-HSA-9652264, R-HSA-9665121
Other databases
CAS Registry No. 267243-28-7
ChEMBL Ligand CHEMBL31965
GtoPdb PubChem SID 178102302
PubChem CID 156414
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Wikipedia Canertinib