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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105023
CHEMBL2105023
Compound Name INDIGOTINDISULFONATE SODIUM
ChEMBL Synonyms INDIGOCARMINE | INDIGO CARMINE | INDIGOTINDISULFONATE SODIUM
Max Phase 0
Trade Names
Molecular Formula C16H8N2Na2O8S2

Additional synonyms for CHEMBL2105023 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[Na+].[O-]S(=O)(=O)c1ccc2N\C(=C/3\Nc4ccc(cc4C3=O)S(=O) ...
Download SMILES
Standard InChI InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9) ...
Download InChI
Standard InChI Key KHLVKKOJDHCJMG-QDBORUFSSA-L

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2105023

Molecule Features

CHEMBL2105023 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105023. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.985
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.402

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5337 Carbonic anhydrase Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.970
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.959
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.282
CHEMBL3980 Serine/threonine-protein kinase 17B Homo sapiens 0.224
CHEMBL2334 Caspase-3 Homo sapiens 0.223

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
422.4 421.9879 1.31 2 166.94 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-.85 - -1.25 -5.75 2 28 0.41

Structural Alerts

There are 8 structural alerts for CHEMBL2105023. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V04 - DIAGNOSTIC AGENTS
V04C - OTHER DIAGNOSTIC AGENTS
V04CH - Tests for renal function and ureteral injuries
V04CH02 - indigo carmine

ChemSpider ChemSpider:KHLVKKOJDHCJMG-QDBORUFSSA-L
PubChem SID: 144207005 SID: 144213049

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105023



ACToR 860-22-0 16521-38-3
Brenda 49125 124713 164689
ChEBI 31695
eMolecules 17498107
EPA CompTox Dashboard DTXSID1020190
FDA SRS D3741U8K7L
MolPort MolPort-001-734-772
Nikkaji J3.340E
PubChem 45157425 5284351
PubChem: Thomson Pharma 15058645
SureChEMBL SCHEMBL40486

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