canertinib   

GtoPdb Ligand ID: 5675

Synonyms: CI 1033 | CI-1033 | PD 183805 dihydrochloride [6]
Compound class: Synthetic organic
Comment: Canertinib is an irreversible inhibitor which blocks signal transduction through all four members of the erbB family [1].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key OMZCMEYTWSXEPZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide
International Nonproprietary Names
INN number INN
8256 canertinib
Synonyms
CI 1033 | CI-1033 | PD 183805 dihydrochloride [6]
Database Links
CAS Registry No. 267243-28-7
ChEMBL Ligand CHEMBL31965
GtoPdb PubChem SID 178102302
PubChem CID 156414
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Wikipedia Canertinib