EDRALBRUTINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: SG5I5QTR4E

Structure
InChI Key DNPOFZXZJJDQLB-MRXNPFEDSA-N
Smile CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
InChI
InChI=1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21F2N5O3
Molecular Weight 489.48
AlogP 3.84
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 106.24
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase BTK inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 505 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Kidney Diseases 2 D007674 ClinicalTrials
Neuromyelitis Optica 2 D009471 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 1 D015451 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Lymphoma, Follicular 1 D008224 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4650338
FDA SRS SG5I5QTR4E
CONTENTS