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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1905872
CHEMBL1905872
Compound Name DOCUSATE SODIUM
ChEMBL Synonyms DOCUSOL 100 | KLYX | DIOCTYL DISODIUM SULFOSUCCINATE | WAXSOL | SODIUM DIOCTYL SULFOSUCCINATE | DOCUSATE SODIUM | CLEAR EAR | DIOCTYL | NORGALAX | MOLCER | D-S-S | MODANE SOFT | DOCUSOL | DIOCTYL SODIUM SULFOSUCCINATE | E480 | DIALOSE | MOLOFAC | DULCOEASE | COLACE | AUDINORM | FLETCHERS' ENEMETTE | SOLIWAX | DOXINATE | CORRECTOL STOOL SOFTENER LAXATIVE
Max Phase 4 (Approved)
Trade Names AUDINORM | CLEAR EAR | COLACE | CORRECTOL STOOL SOFTENER LAXATIVE | D-S-S | DIALOSE | DIOCTYL | DOCUSOL | DOCUSOL 100 | DOXINATE | DULCOEASE | FLETCHERS' ENEMETTE | KLYX | MODANE SOFT | MOLCER | MOLOFAC | NORGALAX | SOLIWAX | WAXSOL
Molecular Formula C20H37NaO7S

Additional synonyms for CHEMBL1905872 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]
Standard InChI InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28( ...
Download InChI
Standard InChI Key APSBXTVYXVQYAB-UHFFFAOYSA-M

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1905872

Molecule Features

CHEMBL1905872 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov DOCUSATE SODIUM
The Cochrane Collaboration DOCUSATE SODIUM

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 CHEMBL1905872. 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
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL3439 Aminopeptidase A Homo sapiens 1.000
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.995
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.971
CHEMBL3272 Cathepsin L2 Homo sapiens 0.956
CHEMBL4909 Prostanoid EP2 receptor Rattus norvegicus 0.877
CHEMBL4106 Cathepsin D Bos taurus 0.842
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.797
CHEMBL1795101 Peptide deformylase Escherichia coli 0.641
CHEMBL299 Protein kinase C alpha Homo sapiens 0.641
CHEMBL2407 Elastase 2A Sus scrofa 0.568
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.556
CHEMBL3898 Bone morphogenetic protein 1 Homo sapiens 0.552
CHEMBL4317 Serotonin 4 (5-HT4) receptor Rattus norvegicus 0.481
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.468
CHEMBL4647 Peptide deformylase mitochondrial Homo sapiens 0.459
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.447
CHEMBL2714 Pepsin A Sus scrofa 0.326
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.292
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.270



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 1.000
CHEMBL3439 Aminopeptidase A Homo sapiens 1.000
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.998
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.998
CHEMBL4647 Peptide deformylase mitochondrial Homo sapiens 0.891
CHEMBL3383 Carboxylesterase Sus scrofa 0.883
CHEMBL4106 Cathepsin D Bos taurus 0.778
CHEMBL5440 Dehydrosqualene synthase Staphylococcus aureus 0.758
CHEMBL3898 Bone morphogenetic protein 1 Homo sapiens 0.728
CHEMBL2714 Pepsin A Sus scrofa 0.717
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 0.679
CHEMBL2407 Elastase 2A Sus scrofa 0.675
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.645
CHEMBL299 Protein kinase C alpha Homo sapiens 0.574
CHEMBL1795101 Peptide deformylase Escherichia coli 0.569
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.419
CHEMBL3034 Cathepsin K Rattus norvegicus 0.378
CHEMBL1987 Prostanoid FP receptor Homo sapiens 0.358
CHEMBL4317 Serotonin 4 (5-HT4) receptor Rattus norvegicus 0.319
CHEMBL3272 Cathepsin L2 Homo sapiens 0.306

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
422.6 422.2338 4.15 16 106.97 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.08 - 4.7 1.2 0 28 0.29

Structural Alerts

There are 7 structural alerts for CHEMBL1905872. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A06 - DRUGS FOR CONSTIPATION
A06A - DRUGS FOR CONSTIPATION
A06AA - Softeners, emollients
A06AA02 - docusate sodium

A - ALIMENTARY TRACT AND METABOLISM
A06 - DRUGS FOR CONSTIPATION
A06A - DRUGS FOR CONSTIPATION
A06AG - Enemas
A06AG10 - docusate sodium, incl. combinations

ChemSpider ChemSpider:APSBXTVYXVQYAB-UHFFFAOYSA-M
PubChem SID: 144205640 SID: 144207018 SID: 144208540 SID: 144210814 SID: 26757557
Wikipedia Dioctyl_sodium_sulfosuccinate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1905872



ACToR 577-11-7 105956-73-8
Brenda 139464 129913 155062 11624
ChEBI 4674
ChemicalBook CB7769467
eMolecules 497546
EPA CompTox Dashboard DTXSID8022959
MolPort MolPort-004-963-427
Nikkaji J6.564A
PubChem 23673837
PubChem: Thomson Pharma 14857320
SureChEMBL SCHEMBL4113

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