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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL296323
CHEMBL296323
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H10BrF3N2O4

Additional synonyms for CHEMBL296323 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
Standard InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20) ...
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Standard InChI Key QDSWNDMHSBZXKX-JTQLQIEISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL296323

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
371.1 369.9776 2.7 4 92.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.68 - 3.48 3.48 1 21 0.48

Structural Alerts

There are 17 structural alerts for CHEMBL296323. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QDSWNDMHSBZXKX-JTQLQIEISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL296323



BindingDB 18699
DrugBank DB07454
IBM Patent System 1561E43879F24130D88227C68971104C
PDBe BHM
PubChem 5287785
PubChem: Thomson Pharma 14828833
SureChEMBL SCHEMBL1124550
ZINC ZINC000013581050

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/QDSWNDMHSBZXKX-JTQLQIEISA-N spacer
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