TIRABRUTINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: LXG44NDL2T

Structure
InChI Key SEJLPXCPMNSRAM-GOSISDBHSA-N
Smile CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22N6O3
Molecular Weight 454.49
AlogP 2.75
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 108.27
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase BTK inhibitor PubMed Other
Primary Target
Bruton tyrosine kinase
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Adhesion
- 1200 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Alk family
- - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 610 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - - 47
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 5-363 14 - 66
Membrane receptor
- 1200 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Lymphocytic, Chronic, B-Cell 2 D015451 ClinicalTrials
Sjogren's Syndrome 2 D012859 ClinicalTrials
Urticaria 2 D014581 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Arthritis, Rheumatoid 1 D001172 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1351636-18-4
ChEMBL CHEMBL4071161
DrugBank DB15227
FDA SRS LXG44NDL2T
Guide to Pharmacology 9265
PubChem 54755438
SureChEMBL SCHEMBL14798454
ZINC ZINC000072318699
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