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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 TRIMETHAPHAN CAMSYLATE | TRIMETAPHAN CAMSYLATE | TRIMETHAPHAN CAMPHORSULFONATE | ARFONAD | TRIMETAPHAN CAMSILATE
Max Phase 4 (Approved)
Trade Names ARFONAD
Molecular Formula C22H25N2OS.C10H15O4S

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 0.888
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.701
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.386
CHEMBL5514 Huntingtin Homo sapiens 0.325
CHEMBL2392 DNA polymerase beta Homo sapiens 0.214

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.869
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.507
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.318
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.279

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
365.5 365.1688 3.85 4 26.25 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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