EVOBRUTINIB

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Synonyms
Status
Molecule Category Free-form
UNII ZA45457L1K

Structure

InChI Key QUIWHXQETADMGN-UHFFFAOYSA-N
Smiles C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChI
InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27N5O2
Molecular Weight 429.52
AlogP 4.35
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 93.37
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase BTK inhibitor INHIBITOR PubMed Other PubMed
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
- 37.9 - - 1-57
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - - - 0
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - - - 0
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - - 42
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 5-320 4.5-31 - 30-90
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5-320 4.5-31 - -2-90
Mus musculus
- - - - 17-71

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL4072833
DrugBank DB15170
FDA SRS ZA45457L1K
Guide to Pharmacology 9752
PDB MZJ
PubChem 71479709
SureChEMBL SCHEMBL14165673
ZINC ZINC000205623965
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