CHEBI:70839 - dasatinib monohydrate

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ChEBI Name dasatinib monohydrate
ChEBI ID CHEBI:70839
Definition A 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).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C22H28ClN7O3S
Net Charge 0
Average Mass 506.02100
Monoisotopic Mass 505.16629
InChI InChI=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
InChIKey XHXFZZNHDVTMLI-UHFFFAOYSA-N
SMILES O.Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Roles Classification
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 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 Sources
BMS 354825-03 ChemIDplus
BMS 35482503 ChemIDplus
dasatinib
Note: (2012-11-05) dasatinib
 ChemIDplus
dasatinib hydrate ChemIDplus
dasatinib.H2O ChEBI
N-(2-chloro-6-methylphenyl)-2-((6-(4-(2- hydroxyethyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide hydrate ChemIDplus
Brand Name Source
Sprycel ChemIDplus
Manual Xrefs Databases
D06414 KEGG DRUG
WO2005077945 Patent
WO2010067374 Patent
WO2010139979 Patent
WO2010139980 Patent
WO2011095059 Patent
View more database links
Registry Numbers Types Sources
14444783 Reaxys Registry Number Reaxys
863127-77-9 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
18223208 PubMed citation Europe PMC
19749489 PubMed citation Europe PMC
21226671 PubMed citation Europe PMC
22233429 PubMed citation Europe PMC
Last Modified
05 November 2012
General Comment
2012-11-02 Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN).