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> Main
CHEBI:68533 - bosutinib hydrate
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ChEBI Ontology
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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.
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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.H
2
O
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