ENTOSPLETINIB

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Synonyms
Status
Molecule Category Free-form
UNII 6I3O3W6O3B

Structure

InChI Key XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Smiles c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChI
InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21N7O
Molecular Weight 411.47
AlogP 3.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 83.37
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase SYK inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
453 - - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
453 - - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
327-445 - - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Syk family
2-367 7.7-878 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 801 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2-453 7.7-878 - - -
Mus musculus
445 582 - - -

Target Conservation

Protein: Tyrosine-protein kinase SYK
Description: Tyrosine-protein kinase SYK
Organism : Homo sapiens
P43405 ENSG00000165025

Cross References

Resources Reference
ChEMBL CHEMBL3265032
DrugBank DB12121
FDA SRS 6I3O3W6O3B
Guide to Pharmacology 7889
PDB CG9
PubChem 59473233
SureChEMBL SCHEMBL2483776
ZINC ZINC000098208742
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