SPEBRUTINIB BESYLATE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: RC3ET192UJ

Structure
InChI Key ABSXPNGWJFAPRT-UHFFFAOYSA-N
Smile C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.O=S(=O)(O)c1ccccc1
InChI
InChI=1S/C22H22FN5O3.C6H6O3S/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;7-10(8,9)6-4-2-1-3-5-6/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);1-5H,(H,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28FN5O6S
Molecular Weight 581.63
AlogP 4.25
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 97.4
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase BTK inhibitor PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 1 D016403 ClinicalTrials
Leukemia 1 D007938 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL3301600
FDA SRS RC3ET192UJ
PubChem 74892828
SureChEMBL SCHEMBL14891298
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