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CHEBI:191940 - ponatinib hydrochloride

ChEBI IDCHEBI:191940
ChEBI Nameponatinib hydrochloride
Stars
DefinitionThe hydrochloride salt of ponatinib. It is a potent pan inhibitor of tyrosine kinases, active in all single resistance ABL kinase mutations including the T315l mutation. It is approved for the treatment of chronic myeloid leukemia.
Last Modified18 May 2022
SubmitterAdnan
DownloadsMolfile
FormulaC29H27F3N6O.HCl
Net Charge0
Average Mass569.031
Monoisotopic Mass568.19652
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl
InChIInChI=1S/C29H27F3N6O.ClH/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1H
InChIKeyBWTNNZPNKQIADY-UHFFFAOYSA-N
Roles Classification
Biological Role:
tyrosine kinase inhibitor  Any protein kinase inhibitor that interferes with the action of tyrosine kinase.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
ponatinib hydrochloride (CHEBI:191940) has part ponatinib(1+) (CHEBI:191939)
ponatinib hydrochloride (CHEBI:191940) has role antineoplastic agent (CHEBI:35610)
ponatinib hydrochloride (CHEBI:191940) has role tyrosine kinase inhibitor (CHEBI:38637)
ponatinib hydrochloride (CHEBI:191940) is a hydrochloride (CHEBI:36807)
IUPAC Name 
3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide hydrochloride
Synonyms  Source
4-{4-[3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamido]-2-(trifluoromethyl)benzyl}-1-methylpiperazin-1-ium chlorideIUPAC
4-{[4-{3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methylbenzamido}-2-(trifluoromethyl)phenyl]methyl}-1-methylpiperazin-1-ium chlorideIUPAC
3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide—hydrogen chlorideIUPAC
AP-24534 hydrochlorideChEBI
AP24534 HClChemIDplus
AP 24534 hydrochlorideChemIDplus
Brand Name  Source
IclusigKEGG DRUG
Manual XrefsDatabases
DBSALT000142DrugBank
D09951KEGG DRUG
28527869ChemSpider
Registry NumbersSources
CAS:1114544-31-8ChemIDplus
Citations