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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1768
CHEMBL1768
Compound Name BETHANECHOL CHLORIDE
ChEMBL Synonyms MYOTONINE | CARBAMYLMETHYLCHOLINE CHLORIDE | MYOTONACHOL | MYOCHOLINE | URECHOLINE | BETHANECHOL CHLORIDE | DUVOID
Max Phase 4 (Approved)
Trade Names BETHANECHOL CHLORIDE | DUVOID | MYOCHOLINE | MYOTONACHOL | MYOTONINE | URECHOLINE
Molecular Formula C7H17ClN2O2

Additional synonyms for CHEMBL1768 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CC(C[N+](C)(C)C)OC(=O)N
Standard InChI InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4 ...
Download InChI
Standard InChI Key XXRMYXBSBOVVBH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1768

Molecule Features

CHEMBL1768 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M2 agonist Muscarinic acetylcholine receptor M2 ISBN PubMed PubMed
Muscarinic acetylcholine receptor M3 agonist Muscarinic acetylcholine receptor M3 ISBN PubMed PubMed

Clinical Data

ClinicalTrials.gov BETHANECHOL CHLORIDE
The Cochrane Collaboration BETHANECHOL CHLORIDE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
161.2 161.1285 0.18 3 52.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.81 - -4.14 -4.14 0 11 0.6

Structural Alerts

There are 3 structural alerts for CHEMBL1768. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XXRMYXBSBOVVBH-UHFFFAOYSA-N
DailyMed bethanechol chloride
PubChem SID: 144205581 SID: 26747481 SID: 50106064 SID: 56422417 SID: 855684

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1768



ACToR 21293-39-0 590-63-6
Brenda 113161
ChEBI 3085
ChemicalBook CB8156880
eMolecules 2724744
EPA CompTox Dashboard DTXSID2022676
KEGG Ligand C08202
Mcule MCULE-3425585639
MolPort MolPort-003-666-134
NIH Clinical Collection SAM002548931
PubChem 131667738 11548
PubChem: Thomson Pharma 15389579
Selleck Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride)
SureChEMBL SCHEMBL37393

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