ZANUBRUTINIB

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Synonyms
Status
Molecule Category Free-form
UNII AG9MHG098Z

Structure

InChI Key RNOAOAWBMHREKO-QFIPXVFZSA-N
Smiles C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChI
InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29N5O3
Molecular Weight 471.56
AlogP 4.22
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 102.48
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase BTK inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Adhesion
- 510 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 1.58-606 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 580 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 580 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 1.13-379 - - 29-73
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 0.3-204.7 - - -
Membrane receptor
- 510 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.3-606 - - 29-73

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL3936761
DrugBank DB15035
DrugCentral 5353
FDA SRS AG9MHG098Z
Guide to Pharmacology 9861
PubChem 135565884
SureChEMBL SCHEMBL17842597
ZINC ZINC000584641430
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