FENEBRUTINIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII E9L2885WUL

Structure

InChI Key WNEODWDFDXWOLU-QHCPKHFHSA-N
Smiles C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChI
InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H44N8O4
Molecular Weight 664.81
AlogP 3.57
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 120.99
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 49.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase BTK inhibitor INHIBITOR PubMed 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
- - - - -7-1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - - - 5
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - - - 5
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - - 6
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 1.2-30.7 - 0.91-12.6 4-99
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- - - - 1.5-3.8
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 0.6-1.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.2-30.7 - 0.91-12.6 -7-99
Rattus norvegicus
- - - - 26-99

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL4065122
DrugBank DB14785
FDA SRS E9L2885WUL
Guide to Pharmacology 9299
PDB 9AJ
PubChem 86567195
SureChEMBL SCHEMBL14912882
ZINC ZINC000220197997
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