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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1597
CHEMBL1597
Compound Name DIMERCAPROL
ChEMBL Synonyms Bal | DIMERCAPROL | Sulfactin | Anti-Lewisite | B.A.L.
Max Phase 4 (Approved)
Trade Names Anti-Lewisite | Sulfactin | Bal | B.A.L.
Molecular Formula C3H8OS2

Additional synonyms for CHEMBL1597 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCC(S)CS
Standard InChI InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2
Standard InChI Key WQABCVAJNWAXTE-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1597

Molecule Features

CHEMBL1597 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Heavy metals chelating agent Heavy metals DailyMed

Clinical Data

ClinicalTrials.gov DIMERCAPROL
The Cochrane Collaboration DIMERCAPROL

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
124.2 124.0017 0.21 2 20.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9 - .63 .62 0 6 0.45

Structural Alerts

There are 6 structural alerts for CHEMBL1597. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AB - Antidotes
V03AB09 - dimercaprol

ChemSpider ChemSpider:WQABCVAJNWAXTE-UHFFFAOYSA-N
DailyMed dimercaprol
PubChem SID: 144203565
Wikipedia Dimercaprol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1597



ACToR 59-52-9 31855-41-1
Brenda 15468 99799 15471 104153 5897 90749 2535 108716 212775 45481
ChEBI 64198
DrugBank DB06782
DrugCentral 3150
eMolecules 503400
EPA CompTox Dashboard DTXSID5040461
Human Metabolome Database HMDB0015677
IBM Patent System 087BFC2CBC63AB127A0BFFBB6611C01E
KEGG Ligand C02924
MolPort MolPort-003-666-166
Nikkaji J2.808H
NMRShiftDB 20097917
PharmGKB PA165958406
PubChem 3080
PubChem: Thomson Pharma 15140953
SureChEMBL SCHEMBL15969

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