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CHEBI:232544 - Tirabrutinib

Default Structure
ChEBI IDCHEBI:232544
ChEBI NameTirabrutinib
Stars
DefinitionTirabrutinib is an orally available formulation containing an inhibitor of Bruton agammaglobulinemia tyrosine kinase (BTK), with potential antineoplastic activity. Upon administration, tirabrutinib covalently binds to BTK within B cells, thereby preventing B cell receptor signaling and impeding B cell development. As a result, this agent may inhibit the proliferation of B cell malignancies.
SubmitterBrianna Xu
DownloadsMolfile
FormulaC25H22N6O3
Net Charge0
Average Mass454.490
Monoisotopic Mass454.17534
SMILES[H][C@@]1(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CCN(C(=O)C#CC)C1
InChIInChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
InChIKeySEJLPXCPMNSRAM-GOSISDBHSA-N
ChEBI Ontology
Outgoing Relation(s)
Tirabrutinib (CHEBI:232544) is a organic molecular entity (CHEBI:50860)
Synonyms  Source
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-oneSUBMITTER
GS-4059SUBMITTER
ONO-4059SUBMITTER
ONO4059SUBMITTER
Registry NumbersSources
CAS:1351636-18-4SUBMITTER