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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200709
CHEMBL1200709
Compound Name CROTAMITON
ChEMBL Synonyms EURAX | CROTAN | CROTAMITON
Max Phase 4 (Approved)
Trade Names CROTAN | EURAX
Molecular Formula C13H17NO

Additional synonyms for CHEMBL1200709 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(C(=O)\C=C\C)c1ccccc1C
Standard InChI InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4 ...
Download InChI
Standard InChI Key DNTGGZPQPQTDQF-XBXARRHUSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200709

Molecule Features

CHEMBL1200709 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available FDA

Clinical Data

ClinicalTrials.gov CROTAMITON
The Cochrane Collaboration CROTAMITON

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 CHEMBL1200709. 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
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.563
CHEMBL5742 Translocator protein Homo sapiens 0.536
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.372
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.357
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.249
CHEMBL2392 DNA polymerase beta Homo sapiens 0.240



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.960
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.889
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.661
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.357
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.268
CHEMBL2392 DNA polymerase beta Homo sapiens 0.252
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.240
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.222
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.210

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
203.3 203.131 2.92 3 20.31 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.14 2.46 2.46 1 15 0.69

Structural Alerts

There are 4 structural alerts for CHEMBL1200709. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DNTGGZPQPQTDQF-XBXARRHUSA-N
DailyMed crotamiton
PubChem SID: 26719689 SID: 26747823 SID: 85148369
Wikipedia Crotamiton

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200709



ChemicalBook CB6451611
eMolecules 480254
FDA SRS 2EEH27851Y
LINCS LSM-42989
MolPort MolPort-001-794-624
NIH Clinical Collection SAM001246702
Nikkaji J28.784I J2.055I
NMRShiftDB 89627
PharmGKB PA164745460
PubChem 688020
PubChem: Thomson Pharma 14748744
SureChEMBL SCHEMBL32934
ZINC ZINC000000056427

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