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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
AstrocytomaD001254EFO:0000272astrocytoma1ClinicalTrials
Charcot-Marie-Tooth DiseaseD002607Orphanet:166Charcot-Marie-Tooth disease1ClinicalTrials
Coronary Artery DiseaseD003324EFO:0000378coronary artery disease2ClinicalTrials
GliosarcomaD018316EFO:1001465gliosarcoma1ClinicalTrials
SepsisD018805HP:0100806sepsis2ClinicalTrials
GlioblastomaD005909EFO:0000519glioblastoma multiforme1ClinicalTrials
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis2ClinicalTrials
Supranuclear Palsy, ProgressiveD013494Orphanet:683Progressive supranuclear palsy2ClinicalTrials
Bipolar DisorderD001714EFO:0000289bipolar disorder2ClinicalTrials
Diabetes Mellitus, Type 1D003922EFO:0001359type I diabetes mellitus2ClinicalTrials
Fatigue Syndrome, ChronicD015673EFO:0004540chronic fatigue syndrome3ClinicalTrials
Huntington DiseaseD006816Orphanet:399Huntington disease3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression2ClinicalTrials
Mitochondrial DiseasesD028361Orphanet:68380Mitochondrial disease3ClinicalTrials
Pre-EclampsiaD011225EFO:0000668preeclampsia3ClinicalTrials
Carcinoma, HepatocellularD006528EFO:0000182hepatocellular carcinoma2ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease3ATC
Wounds and InjuriesD014947EFO:0000546injury0ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma1ClinicalTrials
Death, Sudden, CardiacD016757EFO:0004278sudden cardiac arrest2ClinicalTrials
Heart FailureD006333EFO:0003144heart failure2ClinicalTrials
Muscular Dystrophy, DuchenneD020388Orphanet:98896Duchenne muscular dystrophy3ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's 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
863.4 862.6839 17.85 31 52.6 -


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


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 12479 175567 207267 23162 13303 193478 21695 136673 5536
ChEBI 46245
DrugBank DB09270
DrugCentral 4607
eMolecules 493932
EPA CompTox Dashboard DTXSID6046054
FDA SRS EJ27X76M46
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
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