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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1245
CHEMBL1245
Compound Name TRIMETHAPHAN CAMSYLATE
ChEMBL Synonyms ARFONAD | Trimethaphan Camsylate | TRIMETHAPHAN CAMPHORSULFONATE | TRIMETAPHAN CAMSYLATE | TRIMETAPHAN CAMSILATE
Max Phase 4 (Approved)
Trade Names ARFONAD
Molecular Formula C32H40N2O5S2

Additional synonyms for CHEMBL1245 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.O=C3N(Cc4ccccc4)C5C[S+]6 ...
Download SMILES
Standard InChI InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)1 ...
Download InChI
Standard InChI Key HALWUDBBYKMYPW-UHFFFAOYSA-M

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1245

Molecule Features

CHEMBL1245 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Neuronal acetylcholine receptor; alpha3/beta4 antagonist Neuronal acetylcholine receptor; alpha3/beta4 ISBN PubMed

Clinical Data

ClinicalTrials.gov TRIMETHAPHAN CAMSYLATE
The Cochrane Collaboration TRIMETHAPHAN CAMSYLATE

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 CHEMBL1245. 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 0.905
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.724
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.449
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.393
CHEMBL5514 Huntingtin Homo sapiens 0.374
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.302
CHEMBL233 Mu opioid receptor Homo sapiens 0.257
CHEMBL2392 DNA polymerase beta Homo sapiens 0.210
CHEMBL287 Sigma opioid receptor Homo sapiens 0.202



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.897
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.573
CHEMBL233 Mu opioid receptor Homo sapiens 0.536
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.373
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.362
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.256
CHEMBL5514 Huntingtin Homo sapiens 0.233
CHEMBL237 Kappa opioid receptor Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
365.5 365.1682 3.66 4 23.55 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - - - 2 26 0.6

Structural Alerts

There are 8 structural alerts for CHEMBL1245. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HALWUDBBYKMYPW-UHFFFAOYSA-M
Wikipedia Trimetaphan_camsilate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1245



ACToR 68-91-7
PubChem 441310
PubChem: Thomson Pharma 14887142
SureChEMBL SCHEMBL122467

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