ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL454801
CHEMBL454801
Compound Name UBIDECARENONE
ChEMBL Synonyms UBIDECARENONE
Max Phase 3
Trade Names
Molecular Formula C59H90O4

Additional synonyms for CHEMBL454801 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\C ...
Download SMILES
Standard InChI InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17- ...
Download InChI
Standard InChI Key ACTIUHUUMQJHFO-UPTCCGCDSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL454801

Molecule Features

CHEMBL454801 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA1ClinicalTrials
PARKINSON DISEASED010300EFO:0002508PARKINSON'S DISEASE2ClinicalTrials
CARCINOMA, HEPATOCELLULARD006528EFO:0000182HEPATOCELLULAR CARCINOMA2ClinicalTrials
PRE-ECLAMPSIAD011225EFO:0000668PREECLAMPSIA3ClinicalTrials
CARDIOVASCULAR DISEASESD002318EFO:0000319CARDIOVASCULAR DISEASE4ATC
DEATH, SUDDEN, CARDIACD016757EFO:0004278SUDDEN CARDIAC ARREST1ClinicalTrials
CORONARY ARTERY DISEASED003324EFO:0000378CORONARY ARTERY DISEASE2ClinicalTrials
MUSCULAR DYSTROPHY, DUCHENNED020388Orphanet:98896DUCHENNE MUSCULAR DYSTROPHY3ClinicalTrials
WOUNDS AND INJURIESD014947EFO:0000546INJURY0ClinicalTrials
AMYOTROPHIC LATERAL SCLEROSISD000690EFO:0000253AMYOTROPHIC LATERAL SCLEROSIS2ClinicalTrials
HUNTINGTON DISEASED006816Orphanet:399HUNTINGTON DISEASE3ClinicalTrials

Clinical Data

ClinicalTrials.gov UBIDECARENONE
The Cochrane Collaboration UBIDECARENONE

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
863.3 862.6839 18.77 31 52.6 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 19.12 19.12 0 63 0.05

Structural Alerts

There are 10 structural alerts for CHEMBL454801. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01E - OTHER CARDIAC PREPARATIONS
C01EB - Other cardiac preparations
C01EB09 - ubidecarenone

ChemSpider ChemSpider:ACTIUHUUMQJHFO-UPTCCGCDSA-N
PubChem SID: 144205213 SID: 29215368
Wikipedia Coenzyme_Q10

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL454801



ACToR 13448-14-1
Brenda 148249 5536 21695 193478 136673 13303
ChEBI 46245
DrugBank DB09270
DrugCentral 4607
eMolecules 493932
EPA CompTox Dashboard DTXSID6046054
FDA SRS EJ27X76M46
Human Metabolome Database HMDB0001072
KEGG Ligand C11378
LipidMaps LMPR02010001
Metabolights MTBLC46245
MolPort MolPort-016-633-346
Nikkaji J11.405G J24.300K
PDBe U10
PubChem 5281915
PubChem: Drugs of the Future 24714735
PubChem: Thomson Pharma 14791704
Recon q10
Rhea 46245
Selleck Coenzyme-Q10-CoQ10
SureChEMBL SCHEMBL19858
ZINC ZINC000085427689

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