BARASERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 16XC2U7W8N
EPA CompTox DTXSID00222583

Structure

InChI Key GBJVVSCPOBPEIT-UHFFFAOYSA-N
Smiles CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O
InChI
InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H31FN7O6P
Molecular Weight 587.55
AlogP 3.62
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 174.82
Molecular species ZWITTERION
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase Aurora-B inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 0.37-17 - 0.37 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 8-41 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- - 80 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.37-1 - 0.37 -

Target Conservation

Protein: Serine/threonine-protein kinase Aurora-B
Description: Aurora kinase B
Organism : Homo sapiens
Q96GD4 ENSG00000178999

Cross References

Resources Reference
ChEBI 167636
ChEMBL CHEMBL415049
DrugBank DB11747
FDA SRS 16XC2U7W8N
Guide to Pharmacology 7332
PubChem 11497983
SureChEMBL SCHEMBL16671950
ZINC ZINC000043129461
CONTENTS