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CHEBI:68533 - bosutinib hydrate

ChEBI IDCHEBI:68533
ChEBI Namebosutinib hydrate
Stars
DefinitionA hydrate that is the monohydrate form of anhydrous bosutinib.
Last Modified27 September 2012
SubmitterSteve
DownloadsMolfile
FormulaC26H29Cl2N5O3.H2O
Net Charge0
Average Mass548.471
Monoisotopic Mass547.17531
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl.O
InChIInChI=1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2
InChIKeyBXPOSPOKHGNMEP-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)
bosutinib hydrate (CHEBI:68533) has part bosutinib (CHEBI:39112)
bosutinib hydrate (CHEBI:68533) has role antineoplastic agent (CHEBI:35610)
bosutinib hydrate (CHEBI:68533) has role tyrosine kinase inhibitor (CHEBI:38637)
bosutinib hydrate (CHEBI:68533) is a hydrate (CHEBI:35505)
IUPAC Name 
4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile—water (1/1)
Synonyms  Source
Bosutinib monohydrateChemIDplus
SKI-606 monohydrateChemIDplus
4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile monohydrateChEBI
bosutinib.H2OChEBI
Brand Name  Source
BOSULIFKEGG DRUG
Manual XrefsDatabases
D09728KEGG DRUG
Registry NumbersSources
Reaxys:15430686Reaxys
CAS:918639-08-4ChemIDplus