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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL376897
CHEMBL376897
Compound Name METHSCOPOLAMINE
ChEMBL Synonyms METHYLSCOPOLAMINE BROMIDE | HYOSCINE METHOBROMIDE | (-)-Scopolamine Methyl Bromide | PAMINE FORTE | N-METHYLSCOPOLAMINE METHYLSULFATE | EPOXYTROPINE TROPATE METHYLBROMIDE | SCOPOLAMINE METHYLBROMIDE | METHSCOPOLAMINE BROMIDE | METHYLSCOPOLAMINE | PAMINE
Max Phase 4 (Approved)
Trade Names PAMINE | METHSCOPOLAMINE BROMIDE | PAMINE FORTE
Molecular Formula C18H24NO4+

Additional synonyms for CHEMBL376897 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO ...
Download SMILES
Standard InChI InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22 ...
Download InChI
Standard InChI Key LZCOQTDXKCNBEE-IKIFYQGPSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL376897

Molecule Features

CHEMBL376897 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Digestive System DiseasesD004066EFO:0000405digestive system disease4ATC

Clinical Data

ClinicalTrials.gov METHSCOPOLAMINE
The Cochrane Collaboration METHSCOPOLAMINE

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 CHEMBL376897. 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
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.996
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.901
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.676



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.994
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.954
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.758
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.664
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.405
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.376

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
318.4 318.17 1.06 4 59.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -2.41 -2.41 1 23 0.51

Structural Alerts

There are 9 structural alerts for CHEMBL376897. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01F - MYDRIATICS AND CYCLOPLEGICS
S01FA - Anticholinergics
S01FA03 - methylscopolamine

A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03B - BELLADONNA AND DERIVATIVES, PLAIN
A03BB - Belladonna alkaloids, semisynthetic, quaternary ammonium compounds
A03BB03 - methylscopolamine

ChemSpider ChemSpider:LZCOQTDXKCNBEE-IKIFYQGPSA-N
DailyMed methscopolamine bromide
Wikipedia Methylscopolamine_bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL376897



ACToR 13265-10-6
BindingDB 50241132
Brenda 89457
ChEBI 135361
DrugBank DB11315
DrugCentral 1757
EPA CompTox Dashboard DTXSID0046931
FDA SRS VDR09VTQ8U
IBM Patent System 568E90071F855F63B6D99261BE5CA5AE
PDBe 3C0
SureChEMBL SCHEMBL65398
ZINC ZINC000100047524

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