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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1371493
CHEMBL1371493
Compound Name DENATONIUM BENZOATE
ChEMBL Synonyms DENATONIUM BENZOATE | LIDOCAINE BENZYL BENZOATE | BITREX
Max Phase 0
Trade Names
Molecular Formula C28H34N2O3

Additional synonyms for CHEMBL1371493 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2.[O-]C(=O)c3ccccc3
Standard InChI InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)1 ...
Download InChI
Standard InChI Key VWTINHYPRWEBQY-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1371493

Molecule Features

CHEMBL1371493 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:Unknown

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 CHEMBL1371493. 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
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.934
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.934
CHEMBL5387 Sonic hedgehog protein Mus musculus 0.767
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.753
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.529
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.481
CHEMBL2392 DNA polymerase beta Homo sapiens 0.414
CHEMBL5514 Huntingtin Homo sapiens 0.313
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.303
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.262
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.241
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.225
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.219



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 1.000
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.923
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.726
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.639
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.588
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.554
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.252
CHEMBL5514 Huntingtin Homo sapiens 0.220
CHEMBL5387 Sonic hedgehog protein Mus musculus 0.203

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
325.5 325.2274 4.3 7 29.1 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.01 1.62 -1.1 -1.1 2 24 0.76

Structural Alerts

There are 6 structural alerts for CHEMBL1371493. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VWTINHYPRWEBQY-UHFFFAOYSA-N
PubChem SID: 104171335 SID: 11112959 SID: 144204305 SID: 144211904 SID: 170464678 SID: 26757851 SID: 56463089

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1371493



ACToR 3734-33-6
ChemicalBook CB2674421
eMolecules 496852
EPA CompTox Dashboard DTXSID8034376
FDA SRS M5BA6GAF1O
Mcule MCULE-8272134756
MolPort MolPort-003-929-793
PubChem 60205797 19518
PubChem: Thomson Pharma 15032788
SureChEMBL SCHEMBL49511

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