FENEBRUTINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: E9L2885WUL

Structure
InChI Key WNEODWDFDXWOLU-QHCPKHFHSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase BTK 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
- - - -
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
- 1-31 - 1-13 23
Ion channel Voltage-gated ion channel Voltage-gated calcium channel
- - - - 2-4
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 1-2

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Multiple Sclerosis, Chronic Progressive 3 D020528 ClinicalTrials
Multiple Sclerosis 3 D009103 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Lupus Erythematosus, Systemic 2 D008180 ClinicalTrials
Urticaria 2 D014581 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 1434048-34-6
ChEMBL CHEMBL4065122
DrugBank DB14785
FDA SRS E9L2885WUL
Guide to Pharmacology 9299
PDB 9AJ
PubChem 86567195
SureChEMBL SCHEMBL14912882
ZINC ZINC000220197997
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