Tirabrutinib
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
Molecular Identity
Tirabrutinib
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
PubChem CID: 54755438
Tirabrutinib 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.
2D Structure
Properties
C25H22N6O3
Molecular Formula
454.50
Molecular Weight
g/mol
454.1753
Exact Mass
Da
3
XLogP
Drug-like (Lipinski: < 5)
105
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
825
Complexity
SMILES
Canonical SMILES
SMILES: CC#CC(=O)N1CCC(C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)NIsomeric SMILES
SMILES: CC#CC(=O)N1CC[C@H](C1)N2C3=NC=NC(=C3N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5)NSynonyms(20)
Tirabrutinib1351636-18-4ONO-4059GS-4059ONO-4059(Free base)VelexbruLXG44NDL2TONO40596-Amino-9-((3R)-1-(2-butynoyl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one8H-Purin-8-one,6-amino-7,9-dihydro-9-((3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-8,9-dihydro-7H-purin-8-onetirabrutinibum6-amino-9-((3R)-1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-8,9-dihydro-7H-purin-8-one8H-Purin-8-one, 6-amino-7,9-dihydro-9-((3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl)-7-(4-phenoxyphenyl)-8H-Purin-8-one, 6-amino-7,9-dihydro-9-[(3R)-1-(1-oxo-2-butyn-1-yl)-3-pyrrolidinyl]-7-(4-phenoxyphenyl)-
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Tirabrutinib
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