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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697843
CHEMBL1697843
Compound Name METILDIGOXIN
ChEMBL Synonyms METILDIGOXIN | METHYLDIGOXIN | LANITOP | MEDIGOXIN
Max Phase 4 (Approved)
Trade Names LANITOP
Molecular Formula C42H66O14

Additional synonyms for CHEMBL1697843 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H] ...
Download SMILES
Standard InChI InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22( ...
Download InChI
Standard InChI Key IYJMSDVSVHDVGT-PEQKVOOWSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1697843

Molecule Features

CHEMBL1697843 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC

Clinical Data

ClinicalTrials.gov METILDIGOXIN
The Cochrane Collaboration METILDIGOXIN

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
795 794.4453 2.87 8 192.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
14 5 2 14 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.5 - 2.05 2.05 0 56 0.18

Structural Alerts

There are 6 structural alerts for CHEMBL1697843. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01A - CARDIAC GLYCOSIDES
C01AA - Digitalis glycosides
C01AA08 - metildigoxin

ChemSpider ChemSpider:IYJMSDVSVHDVGT-PEQKVOOWSA-N
PubChem SID: 144206178

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697843



ACToR 30685-43-9
Brenda 83765
ChEBI 135885
DrugCentral 1761
EPA CompTox Dashboard DTXSID0023294
FDA SRS I7GG1YUC5V
IBM Patent System 09EBE7A8A93A1FD88E81BA4EE35816B0
Nikkaji J4.091F
PubChem 443946
SureChEMBL SCHEMBL43349
ZINC ZINC000254011770

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