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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL380871
CHEMBL380871
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H18N2O7S

Additional synonyms for CHEMBL380871 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1[nH]c2ccc(cc2c1Sc3cc(OC)c(OC)c(OC)c3)[N+](=O)[O-]
Standard InChI InChI=1S/C19H18N2O7S/c1-25-14-8-11(9-15(26-2)17(14)27-3)29-1 ...
Download InChI
Standard InChI Key TZBXRDJFCPIERE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL380871

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
418.4 418.0835 4.04 7 112.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 9 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.02 - 2.78 2.78 3 29 0.35

Structural Alerts

There are 5 structural alerts for CHEMBL380871. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TZBXRDJFCPIERE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL380871



IBM Patent System 52DA85006D41A98B34D426C0D08CE9B3
PubChem 11575312
PubChem: Thomson Pharma 16677660
SureChEMBL SCHEMBL5806979
ZINC ZINC000013680333

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