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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL221047
CHEMBL221047
Compound Name
ChEMBL Synonyms NSC-45174
Max Phase 0
Trade Names
Molecular Formula C21H16N2O9S2

Additional synonyms for CHEMBL221047 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cc(cc2cc(NC(=O)Nc3ccc4c(O)cc(cc4c3)S(=O)(=O)O)ccc12)S(=O) ...
Download SMILES
Standard InChI InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3- ...
Download InChI
Standard InChI Key PCGISRHGYLRXSR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL221047

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
504.5 504.0297 3.54 4 190.33 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 6 2 11 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.17 - -1.7 -6.23 4 34 0.23

Structural Alerts

There are 5 structural alerts for CHEMBL221047. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PCGISRHGYLRXSR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL221047



ACToR 134-47-4
BindingDB 50206427
eMolecules 36554087
EPA CompTox Dashboard DTXSID7059642
Guide to Pharmacology 7028
IBM Patent System EA3F6FECCD19BD051CA1DA5ACFA26D26
MolPort MolPort-006-110-902
Nikkaji J5.595F
PubChem 67254
PubChem: Thomson Pharma 14884509
SureChEMBL SCHEMBL2679101
ZINC ZINC000001576968

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