CHEBI:190514 - dasatinib(1+)

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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
Download Molfile XML SDF
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