BARASERTIB

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 16XC2U7W8N

Structure
InChI Key GBJVVSCPOBPEIT-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Serine/threonine-protein kinase Aurora-B inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - 33 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- - 1699 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 0.37-10000 49 0.359-5.012 100
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- - 1947 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 2236 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 82 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - 1850 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 1734 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - 1416 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 41-2692 1000 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- - 80-209 158.49 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - 2886 1000 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- - - 316.23 -
Enzyme Transferase
- - - - 14.44-19.03
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -6.97-1.08

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Leukemia, Myeloid 1 D007951 ClinicalTrials

Cross References

Resources Reference
ChEBI 167636
ChEMBL CHEMBL415049
DrugBank DB11747
EPA CompTox DTXSID00222583
FDA SRS 16XC2U7W8N
Guide to Pharmacology 7332
PubChem 11497983
SureChEMBL SCHEMBL16671950
ZINC ZINC000043129461
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