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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 Iodide | Abminthic
Max Phase 0
Trade Names
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

Molecule Features

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

Alternate Forms of Compound in ChEMBL


CHEMBL421701

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
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.999
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.997
CHEMBL2731 Galanin receptor 3 Homo sapiens 0.996
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.995
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.983
CHEMBL5514 Huntingtin Homo sapiens 0.980
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.961
CHEMBL2367 Peptide deformylase Staphylococcus aureus subsp. aureus Mu50 0.957
CHEMBL1981 Insulin receptor Homo sapiens 0.952
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.950
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.942
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.906
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.891
CHEMBL2392 DNA polymerase beta Homo sapiens 0.821
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.810
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.785
CHEMBL1287628 NADPH oxidase 1 Homo sapiens 0.460
CHEMBL6101 Signal transducer and activator of transcription 1-alpha/beta Homo sapiens 0.416



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 1.000
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.998
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.994
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 0.993
CHEMBL5514 Huntingtin Homo sapiens 0.990
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.980
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.963
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.946
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.942
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.911
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.898
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.897
CHEMBL1293287 Insulin-degrading enzyme Homo sapiens 0.881
CHEMBL2392 DNA polymerase beta Homo sapiens 0.875
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.866
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.865
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.841
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.805
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.756

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 ACID


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
4.5 - -4.68 -4.31 3 27 0.35

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
FDA SRS 8OEC3RA07X
KEGG Ligand C18391
Mcule MCULE-4020159368
MolPort MolPort-000-722-110
PubChem 74764517 6433197 91981753 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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