Bioactive Compound Details

BioIDbio3027
NameCANERTINIB DIHYDROCHLORIDE
ChEMBL IDCHEMBL545315
Molecular FormulaC24H27Cl3FN5O3
Molecular Weight558.87
Molecular Weight (Monoisotopic)485.163
TypeSmall molecule
Max PhasePhase 3
Target IDTar12
Target NameToll-like receptor 9 (TLR9)
SynonymsCANERTINIB DIHYDROCHLORIDE|CANERTINIB HYDROCHLORIDE|CI-1033|PD-0183805|PD-0183805-002B|PD-183805|SN-26606
SmilesC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl
InchiInChI=1S/C24H25ClFN5O3.2ClH/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);2*1H
Inchi KeyJZZFDCXSFTVOJY-UHFFFAOYSA-N
Molecular SpeciesNEUTRAL
Targets25.0
Bioactivities827.0
Np Likeness Score-1.82
Records Key['9', 'CI-1033', 'CANERTINIB DIHYDROCHLORIDE', 'CANERTINIB DIHYDROCHLORIDE', '5, CI-1033', '4', 'EUB0000600aCl', 'EUB0000600aCl']
Records Name['Canertinib dihydrochloride', 'N-(4-(3-chloro-4-fluorophenylamino)-7-(3-morpholinopropoxy)quinazolin-6-yl)acrylamide dihydrochloride', 'CANERTINIB DIHYDROCHLORIDE', 'CANERTINIB DIHYDROCHLORIDE', 'N-[4-(3-Chloro-4-fluoro-phenylamino)-7-(3-morpholin-4-yl-propoxy)-quinazolin-6-yl]-acrylamide, hydrochloride (CI-1033)', 'Canertinib dihydrochloride', 'Canertinib (dihydrochloride)', 'Canertinib (dihydrochloride)']
Withdrawn FlagFalse
Orphan0

Molecular Structure

2D Molecular Structure