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CHEBI:45783 - imatinib

ChEBI IDCHEBI:45783
ChEBI Nameimatinib
Stars
DefinitionA benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N3-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours.
Secondary ChEBI IDsCHEBI:38918, CHEBI:45781, CHEBI:305376
Last Modified22 February 2017
SubmitterMarcus Ennis
DownloadsMolfile

FormulaC29H31N7O
Net Charge0
Average Mass493.615
Monoisotopic Mass493.25901
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKeyKTUFNOKKBVMGRW-UHFFFAOYSA-N

Wikipedia
Roles Classification

ChEBI Ontology
IUPAC Name 
4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide
INN  Source
imatinibChemIDplus
Synonyms  Source
α-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidideChemIDplus
4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDEPDBeChem
STI 571ChemIDplus
Manual XrefsDatabases
STIPDBeChem
DB00619DrugBank
EP564409Patent
US5521184Patent
ImatinibWikipedia
D08066KEGG DRUG
HMDB0014757HMDB
LSM-1023LINCS
1423DrugCentral
Registry NumbersSources
Beilstein:7671333Beilstein
Reaxys:7671333Reaxys
CAS:152459-95-5ChemIDplus
Citations