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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL472565
CHEMBL472565
Compound Name DINITOLMIDE
ChEMBL Synonyms DINITROTOLUAMIDE | DINITOLMIDE | METHYLDINITROBENZAMIDE
Max Phase 0
Trade Names
Molecular Formula C8H7N3O5

Additional synonyms for CHEMBL472565 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N
Standard InChI InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/ ...
Download InChI
Standard InChI Key ZEFNOZRLAWVAQF-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL472565

Molecule Features

CHEMBL472565 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 DINITOLMIDE
The Cochrane Collaboration DINITOLMIDE

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 CHEMBL472565. 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
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 1.000
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.999
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.992
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.986
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.984
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.981
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.929
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.924
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.905
CHEMBL1940 Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens 0.833
CHEMBL2392 DNA polymerase beta Homo sapiens 0.821
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.796
CHEMBL5514 Huntingtin Homo sapiens 0.711
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.588
CHEMBL6152 Alpha-synuclein Homo sapiens 0.475
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.468
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.381
CHEMBL3004 Multidrug resistance-associated protein 1 Homo sapiens 0.357
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.300
CHEMBL2577 Sodium/hydrogen exchanger 1 Rattus norvegicus 0.296



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.999
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.997
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.988
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.984
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.982
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 0.981
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.973
CHEMBL5514 Huntingtin Homo sapiens 0.971
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.923
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.919
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.889
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.876
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.861
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.784
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.750
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.748
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.701
CHEMBL2392 DNA polymerase beta Homo sapiens 0.640
CHEMBL2007628 Tyrosine-protein phosphatase non-receptor type 5 Homo sapiens 0.593
CHEMBL4143 Calpain 2 Sus scrofa 0.585

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
225.2 225.0386 1.11 3 134.72 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.74 - .66 .66 1 16 0.61

Structural Alerts

There are 7 structural alerts for CHEMBL472565. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZEFNOZRLAWVAQF-UHFFFAOYSA-N
PubChem SID: 144204927 SID: 170465727 SID: 89854490
Wikipedia Zoalene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL472565



ACToR 148-01-6
eMolecules 499238
EPA CompTox Dashboard DTXSID6042521
FDA SRS AOX68RY4TV
Human Metabolome Database HMDB0032558
IBM Patent System E31FD48F0C3AECFA5A4846DA5634A3FE
Mcule MCULE-1522724975
MolPort MolPort-001-526-950
PubChem 3092
PubChem: Thomson Pharma 14969900
Selleck dinitolmide-zoalene
SureChEMBL SCHEMBL43712
ZINC ZINC000002040950

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