CHEBI:78543 - ponatinib

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ponatinib
ChEBI ID CHEBI:78543
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Margaret Duesbury
Supplier Information
Download Molfile XML SDF
more structures >>
Wikipedia License
Waiting for wikipedia content
Read full article at Wikipedia
Formula C29H27F3N6O
Net Charge 0
Average Mass 532.55950
Monoisotopic Mass 532.220
InChI InChI=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)
InChIKey PHXJVRSECIGDHY-UHFFFAOYSA-N
SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): tyrosine kinase inhibitor
Any protein kinase inhibitor that interferes with the action of tyrosine kinase.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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)
IUPAC Name
3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
INNs Sources
ponatinib KEGG DRUG
ponatinib WHO MedNet
ponatinib WHO MedNet
ponatinibum WHO MedNet
Synonyms Sources
AP 24534 ChemIDplus
AP24534 ChemIDplus
Manual Xrefs Databases
4716 DrugCentral
D09950 KEGG DRUG
LSM-1151 LINCS
Ponatinib Wikipedia
US2014038920 Patent
View more database links
Registry Numbers Types Sources
12923700 Reaxys Registry Number Reaxys
943319-70-8 CAS Registry Number KEGG DRUG
943319-70-8 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
24297701 PubMed citation Europe PMC
24402926 PubMed citation Europe PMC
24407160 PubMed citation Europe PMC
24408322 PubMed citation Europe PMC
24472312 PubMed citation Europe PMC
24481648 PubMed citation Europe PMC
24550512 PubMed citation Europe PMC
24552773 PubMed citation Europe PMC
24586514 PubMed citation Europe PMC
24596204 PubMed citation Europe PMC
24602068 PubMed citation Europe PMC
24695735 PubMed citation SUBMITTER
24729118 PubMed citation Europe PMC
24756787 PubMed citation Europe PMC
24766374 PubMed citation Europe PMC
24768818 PubMed citation Europe PMC
24807266 PubMed citation Europe PMC
24934866 PubMed citation Europe PMC
Last Modified
22 February 2017