CHEBI:78543 - ponatinib

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ChEBI Name ponatinib
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
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Formula C29H27F3N6O
Net Charge 0
Average Mass 532.55950
Monoisotopic Mass 532.21984
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)
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.
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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)
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
Ponatinib Wikipedia
US2014038920 Patent
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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
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Last Modified
22 February 2017