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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1990189
CHEMBL1990189
Compound Name SULFONETHYLMETHANE
ChEMBL Synonyms SULFONETHYLMETHANE | TRIONAL
Max Phase 0
Trade Names
Molecular Formula C8H18O4S2

Additional synonyms for CHEMBL1990189 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
Standard InChI InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2, ...
Download InChI
Standard InChI Key LKACJLUUJRMGFK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1990189

Molecule Features

CHEMBL1990189 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:Unclassified

Clinical Data

ClinicalTrials.gov SULFONETHYLMETHANE
The Cochrane Collaboration SULFONETHYLMETHANE

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 CHEMBL1990189. 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
CHEMBL1741186 Nuclear receptor ROR-gamma Homo sapiens 0.419

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1741186 Nuclear receptor ROR-gamma Homo sapiens 0.246
CHEMBL268 Cathepsin K Homo sapiens 0.208

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
242.4 242.0647 0.98 5 68.28 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .95 .95 0 14 0.72

Structural Alerts

There are 2 structural alerts for CHEMBL1990189. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LKACJLUUJRMGFK-UHFFFAOYSA-N
PubChem SID: 144205706 SID: 26757937

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1990189



ACToR 76-20-0
ChEBI 134987
DrugCentral 3570
eMolecules 7328169
EPA CompTox Dashboard DTXSID7046411
FDA SRS 217727W28W
IBM Patent System 6A0AB598107DE00F25D5A174CF60AD19
Mcule MCULE-2164971606
Nikkaji J2.403A
PubChem 6433
PubChem: Thomson Pharma 14995211
SureChEMBL SCHEMBL5624
ZINC ZINC000000002115

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