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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1447476
CHEMBL1447476
Compound Name BITHIONOLATE SODIUM
ChEMBL Synonyms Sodium Bitionolate | Bithionolate Sodium
Max Phase 0
Trade Names
Molecular Formula C12H4Cl4Na2O2S

Additional synonyms for CHEMBL1447476 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[Na+].[O-]c1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2[O-]
Standard InChI InChI=1S/C12H6Cl4O2S.2Na/c13-5-1-7(15)11(17)9(3-5)19-10-4-6( ...
Download InChI
Standard InChI Key FNYZFZRGBBCWBI-UHFFFAOYSA-L

Molecule Features

CHEMBL1447476 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Structural Alerts

There are 2 structural alerts for CHEMBL1447476. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1447476

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 CHEMBL1447476. 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
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.705

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.322
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 0.309
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.248

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
356.1 353.8843 6.12 2 65.76 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.25 - 5.05 3.37 2 19 0.68

Compound Cross References

ChemSpider ChemSpider:FNYZFZRGBBCWBI-UHFFFAOYSA-L
PubChem SID: 144209989 SID: 26747892 SID: 26747893

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1447476



ACToR 6385-58-6
eMolecules 3715264
FDA SRS 66V0139H9A
Nikkaji J8.404B
PubChem 22882
PubChem: Thomson Pharma 14928183
SureChEMBL SCHEMBL636173

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