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CHEBI:49375 - dasatinib (anhydrous)

ChEBI IDCHEBI:49375
ChEBI Namedasatinib (anhydrous)
Stars
DefinitionAn aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN).
Secondary ChEBI IDsCHEBI:38943, CHEBI:49372
Last Modified30 March 2022
SubmitterMarcus Ennis
DownloadsMolfile

FormulaC22H26ClN7O2S
Net Charge0
Average Mass488.017
Monoisotopic Mass487.15572
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKeyZBNZXTGUTAYRHI-UHFFFAOYSA-N

Wikipedia
Roles Classification

ChEBI Ontology
IUPAC Name 
N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
INNs  Source
dasatinib  esWHO MedNet
dasatinibum  laWHO MedNet
dasatinibWHO MedNet
dasatinib  frWHO MedNet
Synonyms  Source
BMS DasatinibChEBI
N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDEPDBeChem
BMS-354825ChEBI
anhydrous dasatinibChEBI
dasatinib (anh.)ChEBI
anh. dasatinibChEBI
Manual XrefsDatabases
1N1PDBeChem
DB01254DrugBank
D03658KEGG DRUG
DasatinibWikipedia
HMDB0015384HMDB
US7941725Patent
US7125875Patent
WO2010139979Patent
WO2010067374Patent
LSM-1020LINCS
785DrugCentral
Registry NumbersSources
Reaxys:9966762Reaxys
CAS:302962-49-8ChemIDplus
Citations