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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1259
CHEMBL1259
Compound Name METOCURINE
ChEMBL Synonyms DIMETHYLTUBOCURARINE | Metocurine | METOCURINE IODIDE | METUBINE IODIDE | DIMETHYLTUBOCURARINIUM CHLORIDE | Dimethyltubocurarine | DIMETHYL TUBOCURARINE IODIDE
Max Phase 4 (Approved)
Trade Names METUBINE IODIDE
Molecular Formula C40H48N2O6

Additional synonyms for CHEMBL1259 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c ...
Download SMILES
Standard InChI InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27) ...
Download InChI
Standard InChI Key JFXBEKISTKFVAB-AJQTZOPKSA-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


CHEMBL1259

Molecule Features

CHEMBL1259 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscle-type nicotinic acetylcholine receptor antagonist Muscle-type nicotinic acetylcholine receptor PubMed

Clinical Data

ClinicalTrials.gov METOCURINE
The Cochrane Collaboration METOCURINE

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
652.8 652.3512 4.51 4 55.38 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 1 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.05 -1.05 4 48 0.3

Structural Alerts

There are 5 structural alerts for CHEMBL1259. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M03 - MUSCLE RELAXANTS
M03A - MUSCLE RELAXANTS, PERIPHERALLY ACTING AGENTS
M03AA - Curare alkaloids
M03AA04 - dimethyltubocurarine

ChemSpider ChemSpider:JFXBEKISTKFVAB-AJQTZOPKSA-N
Wikipedia Metocurine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1259



ACToR 5152-30-7
BindingDB 50094708
ChEBI 6900
DrugBank DB01336
DrugCentral 908
eMolecules 36726843
EPA CompTox Dashboard DTXSID0048262
FDA SRS V0M92G2U26
Human Metabolome Database HMDB15429
IBM Patent System 5E16C1BCEFAE2367BACF650F46EAC236
KEGG Ligand C07919
Nikkaji J96.562F
PDBe CU9
PharmGKB PA164749507
PubChem 21233
SureChEMBL SCHEMBL447436
ZINC ZINC000004097448

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