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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL423337
CHEMBL423337
Compound Name E133
ChEMBL Synonyms E133
Max Phase 0
Trade Names
Molecular Formula C47H48N3O7S2.Cl.2Na

Additional synonyms for CHEMBL423337 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[Na+].[Cl-].CCOc1ccc(Nc2ccc(cc2)\C(=C/3\C=C\C(=[N+](\C ...
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Standard InChI InChI=1S/C47H49N3O7S2.ClH.2Na/c1-6-49(31-35-11-9-13-43(29-35 ...
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Standard InChI Key KAUVZDZPYWCIIV-UHFFFAOYSA-L

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL423337

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
833.1 832.309 10.11 15 153.01 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 2 10 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.78 3.84 .89 .5 5 59 0.07

Structural Alerts

There are 13 structural alerts for CHEMBL423337. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KAUVZDZPYWCIIV-UHFFFAOYSA-L
Wikipedia Brilliant_Blue_FCF

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL423337



PubChem 44353546 49837844

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