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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200880
CHEMBL1200880
Compound Name DIPHEMANIL METHYLSULFATE
ChEMBL Synonyms PRANTAL | DIPHEMANIL METHYLSULFATE | DIPHEMANIL METILSULFATE
Max Phase 4 (Approved)
Trade Names PRANTAL
Molecular Formula C21H27NO4S

Additional synonyms for CHEMBL1200880 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c3ccccc3)CC1
Standard InChI InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5- ...
Download InChI
Standard InChI Key BREMLQBSKCSNNH-UHFFFAOYSA-M

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200880

Molecule Features

CHEMBL1200880 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M1 antagonist Muscarinic acetylcholine receptor M1 ISBN PubMed
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 ISBN PubMed

Clinical Data

ClinicalTrials.gov DIPHEMANIL METHYLSULFATE
The Cochrane Collaboration DIPHEMANIL METHYLSULFATE

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 CHEMBL1200880. 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
CHEMBL233 Mu opioid receptor Homo sapiens 0.837
CHEMBL236 Delta opioid receptor Homo sapiens 0.702
CHEMBL6084 Acetylcholine-binding protein Lymnaea stagnalis 0.399
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.294

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL233 Mu opioid receptor Homo sapiens 0.836
CHEMBL236 Delta opioid receptor Homo sapiens 0.395
CHEMBL6084 Acetylcholine-binding protein Lymnaea stagnalis 0.336

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
278.4 278.1909 2.85 2 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.11 1.11 2 21 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL1200880. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BREMLQBSKCSNNH-UHFFFAOYSA-M
PubChem SID: 144203900 SID: 170464876 SID: 56463612
Wikipedia Diphemanil_metilsulfate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200880



ACToR 62-97-5
ChEBI 59782
DrugBank DB00729
eMolecules 33507697
EPA CompTox Dashboard DTXSID9022948
FDA SRS W2ZG23MGYI
Human Metabolome Database HMDB0014867
PharmGKB PA164748388
PubChem 6126
PubChem: Thomson Pharma 16847550
Selleck diphemanil-methylsulfate
SureChEMBL SCHEMBL250121

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