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CHEBI:190514 - dasatinib(1+)
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ChEBI Ontology
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ChEBI Name
dasatinib(1+)
ChEBI ID
CHEBI:190514
Definition
A tertiary ammonium ion that is the conjugate acid of dasatinib, resulting from the protonation of the piperazine tertiary amino group. Major microspecies at pH 7.3.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Elisabeth COUDERT
Supplier Information
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Formula
C22H27ClN7O2S
Net Charge
+1
Average Mass
489.010
Monoisotopic Mass
488.16300
InChI
InChI=1S/C22H26ClN7O2S/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)
/p+1
InChIKey
ZBNZXTGUTAYRHI-UHFFFAOYSA-O
SMILES
CC1=NC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=CC(=N1)N1CC[NH+](CCO)CC1
ChEBI Ontology
Outgoing
dasatinib(1+) (
CHEBI:190514
)
is a
tertiary ammonium ion (
CHEBI:137982
)
dasatinib(1+) (
CHEBI:190514
)
is conjugate acid of
dasatinib (anhydrous) (
CHEBI:49375
)
Incoming
dasatinib (anhydrous) (
CHEBI:49375
)
is conjugate base of
dasatinib(1+) (
CHEBI:190514
)
IUPAC Name
4-
[6-
({5-
[(2-
chloro-
6-
methylphenyl)carbamoyl]-
1,3-
thiazol-
2-
yl}amino)-
2-
methylpyrimidin-
4-
yl]-
1-
(2-
hydroxyethyl)piperazin-
1-
ium
Synonyms
Sources
dasatinib
UniProt
dasatinib cation
ChEBI
Last Modified
30 March 2022