SPEBRUTINIB

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Synonyms
Status
Molecule Category Free-form
UNII DRU6NG543J

Structure

InChI Key KXBDTLQSDKGAEB-UHFFFAOYSA-N
Smiles C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChI
InChI=1S/C22H22FN5O3/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/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22FN5O3
Molecular Weight 423.45
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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Alk family
- - - - 19
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 442 - - 6-76
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 8.5-533.7 - - 89
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 8.5-533.7 - - 89
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - - 44
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 0.6-40 - 20.7 92-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.6-533.7 - 20.7 6-100

Cross References

Resources Reference
ChEMBL CHEMBL3301625
DrugBank DB11764
FDA SRS DRU6NG543J
Guide to Pharmacology 7837
PubChem 59174488
SureChEMBL SCHEMBL626216
ZINC ZINC000072319585
CONTENTS