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CHEBI:78543 - ponatinib

ChEBI IDCHEBI:78543
ChEBI Nameponatinib
Stars
DefinitionA benzamide obtained by the formal condensation of the carboxy group of 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid with the anilino group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline. It is a multi-target tyrosine kinase inhibitor that targets ABL, SRC, FGFR, and others and was designed to overcome the resistance of BCR-ABL mutation to imatinib, in particular the gatekeeper mutation ABLT315I.
Last Modified18 May 2022
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC29H27F3N6O
Net Charge0
Average Mass532.570
Monoisotopic Mass532.21984
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C29H27F3N6O/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)
InChIKeyPHXJVRSECIGDHY-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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 (CHEBI:78543) has role antineoplastic agent (CHEBI:35610)
ponatinib (CHEBI:78543) has role tyrosine kinase inhibitor (CHEBI:38637)
ponatinib (CHEBI:78543) is a (trifluoromethyl)benzenes (CHEBI:83565)
ponatinib (CHEBI:78543) is a N-methylpiperazine (CHEBI:46920)
ponatinib (CHEBI:78543) is a acetylenic compound (CHEBI:73474)
ponatinib (CHEBI:78543) is a benzamides (CHEBI:22702)
ponatinib (CHEBI:78543) is a imidazopyridazine (CHEBI:48382)
ponatinib (CHEBI:78543) is conjugate base of ponatinib(1+) (CHEBI:191939)
Incoming Relation(s)
ponatinib(1+) (CHEBI:191939) is conjugate acid of ponatinib (CHEBI:78543)
IUPAC Name 
3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
INNs  Source
ponatinibWHO MedNet
ponatinibWHO MedNet
ponatinibumWHO MedNet
ponatinibWHO MedNet
Synonyms  Source
AP 24534ChemIDplus
AP24534ChemIDplus
AP-24534ChEBI
Manual XrefsDatabases
D09950KEGG DRUG
US2014038920Patent
PonatinibWikipedia
LSM-1151LINCS
4716DrugCentral
DB08901DrugBank
HMDB0240214HMDB
Registry NumbersSources
Reaxys:12923700Reaxys
CAS:943319-70-8KEGG DRUG
CAS:943319-70-8ChemIDplus
Citations