BRANEBRUTINIB

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Synonyms
Status
Molecule Category Free-form
UNII 7LBRZUYSHU

Structure

InChI Key VJPPLCNBDLZIFG-ZDUSSCGKSA-N
Smiles CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChI
InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23FN4O2
Molecular Weight 370.43
AlogP 2.13
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 91.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase BTK inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 0.1-100 0.56-320 116 25-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.04-100 0.56-320 116 3.1-23
Macaca fascicularis
- - - - 74-100
Mus musculus
- - - - 21-100

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL4297674
DrugBank DB15347
FDA SRS 7LBRZUYSHU
Guide to Pharmacology 9869
PubChem 121293929
SureChEMBL SCHEMBL17699728
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