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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2028449
CHEMBL2028449
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H8N3NaO5

Additional synonyms for CHEMBL2028449 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].Oc1ccc(cc1C(=O)[O-])N=Nc2ccc(cc2)[N+](=O)[O-]
Standard InChI InChI=1S/C13H9N3O5.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8- ...
Download InChI
Standard InChI Key HXKKTXMJSVFQSL-WPDLWGESSA-M

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2028449

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
287.2 287.0542 3.41 4 125.39 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.85 - 3.94 .8 2 21 0.51

Structural Alerts

There are 12 structural alerts for CHEMBL2028449. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HXKKTXMJSVFQSL-WPDLWGESSA-M
PubChem SID: 538928

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2028449



ACToR 1718-34-9
eMolecules 17498091
EPA CompTox Dashboard DTXSID9024433
FDA SRS R1T3O0G585
MolPort MolPort-004-947-317
PubChem: Thomson Pharma 16414218
SureChEMBL SCHEMBL264266

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HXKKTXMJSVFQSL-WPDLWGESSA-M spacer
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