SPEBRUTINIB BESYLATE

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Synonyms
Status
Molecule Category Salt-form
UNII RC3ET192UJ

Structure

InChI Key ABSXPNGWJFAPRT-UHFFFAOYSA-N
Smiles 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

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

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL3301600
FDA SRS RC3ET192UJ
PubChem 74892828
SureChEMBL SCHEMBL14891298
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