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CHEBI:190514 - dasatinib(1+)

ChEBI IDCHEBI:190514
ChEBI Namedasatinib(1+)
Stars
DefinitionA 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.
Last Modified30 March 2022
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC22H27ClN7O2S
Net Charge+1
Average Mass489.025
Monoisotopic Mass488.16300
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1
InChIInChI=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
InChIKeyZBNZXTGUTAYRHI-UHFFFAOYSA-O
ChEBI Ontology
Outgoing Relation(s)
dasatinib(1+) (CHEBI:190514) is a tertiary ammonium ion (CHEBI:137982)
dasatinib(1+) (CHEBI:190514) is conjugate acid of dasatinib (anhydrous) (CHEBI:49375)
Incoming Relation(s)
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
Synonym  Source
dasatinib cationChEBI
UniProt Name  Source
dasatinibUniProt