CHEBI:68533 - bosutinib hydrate

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ChEBI Name bosutinib hydrate
ChEBI ID CHEBI:68533
Definition A hydrate that is the monohydrate form of anhydrous bosutinib.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H31Cl2N5O4
Net Charge 0
Average Mass 548.46100
Monoisotopic Mass 547.17531
InChI InChI=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
InChIKey BXPOSPOKHGNMEP-UHFFFAOYSA-N
SMILES O.COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
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 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 Sources
4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile monohydrate ChEBI
Bosutinib monohydrate ChemIDplus
bosutinib.H2O ChEBI
SKI-606 monohydrate ChemIDplus
Brand Name Source
BOSULIF KEGG DRUG
Manual Xref Database
D09728 KEGG DRUG
View more database links
Registry Numbers Types Sources
15430686 Reaxys Registry Number Reaxys
918639-08-4 CAS Registry Number ChemIDplus
Last Modified
27 September 2012