ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104708
CHEMBL2104708
Compound Name MELDONIUM
ChEMBL Synonyms MELDONIUM
Max Phase 0
Trade Names
Molecular Formula C6H14N2O2

Additional synonyms for CHEMBL2104708 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+](C)(C)NCCC(=O)[O-]
Standard InChI InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3
Standard InChI Key PVBQYTCFVWZSJK-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2104708

Molecule Features

CHEMBL2104708 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC

Clinical Data

ClinicalTrials.gov MELDONIUM
The Cochrane Collaboration MELDONIUM

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
146.2 146.1055 -1.66 4 52.16 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.98 - -2.56 -1.96 0 10 0.38

Structural Alerts

There are 5 structural alerts for CHEMBL2104708. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01E - OTHER CARDIAC PREPARATIONS
C01EB - Other cardiac preparations
C01EB22 - meldonium

ChemSpider ChemSpider:PVBQYTCFVWZSJK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104708



ACToR 76144-81-5 802032-35-5
BindingDB 50007906
Brenda 108239 39765
ChEBI 131843
ChemicalBook CB9850590
DrugCentral 3995
eMolecules 7689845
FDA SRS 73H7UDN6EC
Mcule MCULE-5927819751
MolPort MolPort-000-294-676
PubChem 123868
PubChem: Thomson Pharma 15194659
SureChEMBL SCHEMBL1282002

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