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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1482
CHEMBL1482
Compound Name BETHANECHOL
ChEMBL Synonyms MYOTONINE | BETHANECHOL | MYOTONACHOL | URECHOLINE | MYOCHOLINE | DUVOID | CARBAMYLMETHYLCHOLINE CHLORIDE | BETHANECHOL CHLORIDE
Max Phase 4 (Approved)
Trade Names MYOTONINE | DUVOID | BETHANECHOL CHLORIDE | MYOCHOLINE | MYOTONACHOL | URECHOLINE
Molecular Formula C7H17N2O2+

Additional synonyms for CHEMBL1482 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C[N+](C)(C)C)OC(=O)N
Standard InChI InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H ...
Download InChI
Standard InChI Key NZUPCNDJBJXXRF-UHFFFAOYSA-O

Sources

  • British National Formulary
  • 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


CHEMBL1482

Molecule Features

CHEMBL1482 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus1ClinicalTrials
Eosinophilic EsophagitisD057765EFO:0004232eosinophilic esophagitis2ClinicalTrials

Clinical Data

ClinicalTrials.gov BETHANECHOL
The Cochrane Collaboration BETHANECHOL

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 CHEMBL1482. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07A - PARASYMPATHOMIMETICS
N07AB - Choline esters
N07AB02 - bethanechol

ChemSpider ChemSpider:NZUPCNDJBJXXRF-UHFFFAOYSA-O
DailyMed bethanechol chloride
PubChem SID: 124879661 SID: 26756574 SID: 90341349
Wikipedia Bethanechol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1482



ACToR 674-38-4
BindingDB 39342
ChEBI 3084
DrugBank DB01019
DrugCentral 358
EPA CompTox Dashboard DTXSID5048398
Guide to Pharmacology 297
Human Metabolome Database HMDB0015154
IBM Patent System 54377AF3142F4394DA52058C3B8DCAD2
KEGG Ligand C06850
LINCS LSM-5196
Mcule MCULE-4959115853
MolPort MolPort-006-167-685
Nikkaji J7.089K
PharmGKB PA448613
PubChem 2370
SureChEMBL SCHEMBL37096

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