TIRABRUTINIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII LXG44NDL2T

Structure

InChI Key SEJLPXCPMNSRAM-GOSISDBHSA-N
Smiles 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

Mechanism of Action Action Reference
Tyrosine-protein kinase BTK inhibitor INHIBITOR PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
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 - -2-28
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
- 5.2-363 6.2-47 - 66-98
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5.2-363 6.2-610 - -7-98

Target Conservation

Protein: Tyrosine-protein kinase BTK
Description: Tyrosine-protein kinase BTK
Organism : Homo sapiens
Q06187 ENSG00000010671

Cross References

Resources Reference
ChEMBL CHEMBL4071161
DrugBank DB15227
FDA SRS LXG44NDL2T
Guide to Pharmacology 9265
PubChem 54755438
SureChEMBL SCHEMBL14798454
ZINC ZINC000072318699
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