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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL421701
CHEMBL421701
Compound Name DITHIAZANINE IODIDE
ChEMBL Synonyms DITHIAZANINE | ABMINTHIC | Dithiazanine iodide
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names ABMINTHIC
Molecular Formula C23H23IN2S2

Additional synonyms for CHEMBL421701 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [I-].CCN1\C(=C\C=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14
Standard InChI InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24) ...
Download InChI
Standard InChI Key MNQDKWZEUULFPX-UHFFFAOYSA-M

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL421701

Molecule Features

CHEMBL421701 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1964
Country United States; France
Reason Cardiovascular and Metabolic Reaction

Clinical Data

ClinicalTrials.gov DITHIAZANINE IODIDE
The Cochrane Collaboration DITHIAZANINE IODIDE

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 CHEMBL421701. 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
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 1.000
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL6152 Alpha-synuclein Homo sapiens 1.000
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.999
CHEMBL2731 Galanin receptor 3 Homo sapiens 0.999
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.998
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.997
CHEMBL5514 Huntingtin Homo sapiens 0.992
CHEMBL2367 Peptide deformylase Staphylococcus aureus subsp. aureus Mu50 0.985
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.982
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.981
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.977
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.968
CHEMBL1981 Insulin receptor Homo sapiens 0.965
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.958
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.949
CHEMBL2392 DNA polymerase beta Homo sapiens 0.926
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.900
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.882



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 1.000
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 1.000
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 1.000
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 1.000
CHEMBL5524 Protein-arginine N-methyltransferase 1 Homo sapiens 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.999
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 0.997
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.997
CHEMBL5514 Huntingtin Homo sapiens 0.995
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.991
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.989
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.982
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.978
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.971
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.954
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.947
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.947
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.943
CHEMBL1293287 Insulin-degrading enzyme Homo sapiens 0.942
CHEMBL6152 Alpha-synuclein Homo sapiens 0.935

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
391.6 391.1303 7.04 5 60.66 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 1 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.73 2.73 3 27 0.35

Structural Alerts

There are 4 structural alerts for CHEMBL421701. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MNQDKWZEUULFPX-UHFFFAOYSA-M
PubChem SID: 11532995 SID: 144206273
Wikipedia Dithiazanine_iodide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL421701



ACToR 514-73-8 1186-69-2
ChEBI 228275
eMolecules 25687199 8293786 17497547
EPA CompTox Dashboard DTXSID8022955
FDA SRS 8OEC3RA07X
KEGG Ligand C18391
Mcule MCULE-4020159368
MolPort MolPort-000-722-110
PubChem 74764517 6433197 5702697 91865337 10578
PubChem: Thomson Pharma 56442545 15333823
SureChEMBL SCHEMBL22877

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