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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201325
CHEMBL1201325
Compound Name HEXOCYCLIUM
ChEMBL Synonyms HEXOCYCLIUM | HEXOCYCLIUM METILSULFATE | TRAL | HEXOCYCLIUM METHYLSULFATE
Max Phase 4 (Approved)
Trade Names TRAL
Molecular Formula C20H33N2O+

Additional synonyms for CHEMBL1201325 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+]1(C)CCN(CC(O)(C2CCCCC2)c3ccccc3)CC1
Standard InChI InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5 ...
Download InChI
Standard InChI Key ZRYHPQCHHOKSMD-UHFFFAOYSA-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


CHEMBL1201325

Molecule Features

CHEMBL1201325 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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 PubMed
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 ISBN PubMed PubMed

Clinical Data

ClinicalTrials.gov HEXOCYCLIUM
The Cochrane Collaboration HEXOCYCLIUM

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 CHEMBL1201325. 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
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.999
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.994
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.991
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.879
CHEMBL2959 Tyrosine-protein kinase ITK/TSK Homo sapiens 0.837



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.999
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.992
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.988
CHEMBL1615381 Menin Homo sapiens 0.751
CHEMBL2959 Tyrosine-protein kinase ITK/TSK Homo sapiens 0.567
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.460
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.425

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
317.5 317.2587 2.85 4 23.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.99 4.16 .34 .34 1 23 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL1201325. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03A - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03AB - Synthetic anticholinergics, quaternary ammonium compounds
A03AB10 - hexocyclium

ChemSpider ChemSpider:ZRYHPQCHHOKSMD-UHFFFAOYSA-N
Wikipedia Hexocyclium

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201325



ACToR 6004-98-4
BindingDB 81959
ChEBI 5707
DrugBank DB06787
DrugCentral 1371
Guide to Pharmacology 323
IBM Patent System C30D17F30DE9873D08728005CBB11E6A
KEGG Ligand C07811
Nikkaji J8.332A
PubChem 24199
SureChEMBL SCHEMBL934371

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