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CHEBI:70839 - dasatinib monohydrate

ChEBI IDCHEBI:70839
ChEBI Namedasatinib monohydrate
Stars
DefinitionA hydrate that is the monohydrate of dasatinib. It is used 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).
Last Modified5 November 2012
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H26ClN7O2S.H2O
Net Charge0
Average Mass506.032
Monoisotopic Mass505.16629
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
InChIInChI=1S/C22H26ClN7O2S.H2O/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);1H2
InChIKeyXHXFZZNHDVTMLI-UHFFFAOYSA-N
Roles Classification
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)
dasatinib monohydrate (CHEBI:70839) has part dasatinib (anhydrous) (CHEBI:49375)
dasatinib monohydrate (CHEBI:70839) has role antineoplastic agent (CHEBI:35610)
dasatinib monohydrate (CHEBI:70839) has role tyrosine kinase inhibitor (CHEBI:38637)
dasatinib monohydrate (CHEBI:70839) is a hydrate (CHEBI:35505)
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—water (1/1)
Synonyms  Source
dasatinib.H2OChEBI
N-(2-chloro-6-methylphenyl)-2-((6-(4-(2- hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide hydrateChemIDplus
dasatinib hydrateChemIDplus
BMS 35482503ChemIDplus
BMS 354825-03ChemIDplus
dasatinibChemIDplus
Brand Name  Source
SprycelChemIDplus
Manual XrefsDatabases
WO2005077945Patent
D06414KEGG DRUG
WO2010139980Patent
WO2010139979Patent
WO2011095059Patent
WO2010067374Patent
Registry NumbersSources
Reaxys:14444783Reaxys
CAS:863127-77-9ChemIDplus
Citations