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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2028442
CHEMBL2028442
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H12N3NaO7S

Additional synonyms for CHEMBL2028442 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].Oc1cc(c2cc(ccc2c1N=Nc3ccc4ccccc4c3O)[N+](=O)[O-])S(=O) ...
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Standard InChI InChI=1S/C20H13N3O7S.Na/c24-17-10-18(31(28,29)30)15-9-12(23( ...
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Standard InChI Key AMMWFYKTZVIRFN-QUABFQRHSA-M

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL2028442

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
439.4 439.0474 4.97 4 162.69 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 10 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.1 - 2.15 -1.35 4 31 0.17

Structural Alerts

There are 15 structural alerts for CHEMBL2028442. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AMMWFYKTZVIRFN-QUABFQRHSA-M
PubChem SID: 539189

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2028442



ACToR 1787-61-7
Brenda 32213
ChemicalBook CB5457454
eMolecules 497332
FDA SRS MPC0KHJ23C
MolPort MolPort-003-662-595
PubChem: Thomson Pharma 14809132
SureChEMBL SCHEMBL338777

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