tirabrutinib   Click here for help

GtoPdb Ligand ID: 9265

Synonyms: GS-4059 | ONO-4059 | ONO4059 | Velexbru®
Approved drug Immunopharmacology Ligand
tirabrutinib is an approved drug (Japan (2020))
Compound class: Synthetic organic
Comment: Tirabrutinib (ONO-4059) is a potent, reversible Bruton's tyrosine kinase (BTK) inhibitor. It is one of the compounds claimed in patent WO2013081016A1, where Example 9 is tirabrutinib hydrochloride [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 107.75
Molecular weight 454.18
XLogP 2.84
No. Lipinski's rules broken 0
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Canonical SMILES CC#CC(=O)N1CC[C@H](C1)n1c(=O)n(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
Isomeric SMILES CC#CC(=O)N1CC[C@H](C1)n1c(=O)n(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1
InChI InChI=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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (Japan (2020))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10320 tirabrutinib
Synonyms Click here for help
GS-4059 | ONO-4059 | ONO4059 | Velexbru®
Database Links Click here for help
BindingDB Ligand 194087
CAS Registry No. 1351636-18-4 (source: WHO INN record)
ChEMBL Ligand CHEMBL4071161
DrugBank Ligand DB15227
GtoPdb PubChem SID 315661340
PubChem CID 54755438
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