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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL252556
CHEMBL252556
Compound Name IDEBENONE
ChEMBL Synonyms RAXONE | IDEBENONE
Max Phase 4 (Approved)
Trade Names RAXONE
Molecular Formula C19H30O5

Additional synonyms for CHEMBL252556 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCCO
Standard InChI InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22) ...
Download InChI
Standard InChI Key JGPMMRGNQUBGND-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL252556

Molecule Features

CHEMBL252556 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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
Optic Nerve InjuriesD020221Orphanet:98671Optic neuropathy3ClinicalTrials
MELAS SyndromeD017241Orphanet:550MELAS2ClinicalTrials
Muscular Dystrophy, DuchenneD020388Orphanet:98896Duchenne muscular dystrophy3ClinicalTrials
Friedreich AtaxiaD005621Orphanet:95Friedreich ataxia3ClinicalTrials
Multiple Sclerosis, Chronic ProgressiveD020528EFO:0003840chronic progressive multiple sclerosis1ClinicalTrials

Clinical Data

ClinicalTrials.gov IDEBENONE
The Cochrane Collaboration IDEBENONE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL252556. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.647

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
338.4 338.2093 3.46 12 72.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.91 3.91 0 24 0.44

Structural Alerts

There are 16 structural alerts for CHEMBL252556. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06B - PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
N06BX - Other psychostimulants and nootropics
N06BX13 - idebenone

ChemSpider ChemSpider:JGPMMRGNQUBGND-UHFFFAOYSA-N
PubChem SID: 144205417 SID: 170465611 SID: 174006221 SID: 26719872 SID: 29216196
Wikipedia Idebenone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL252556



ACToR 58186-27-9
Brenda 32567 34675 153457
ChEBI 31687
ChemicalBook CB7733840
DrugCentral 1416
eMolecules 901973
EPA CompTox Dashboard DTXSID0040678
FDA SRS HB6PN45W4J
IBM Patent System 8A8390936FBA5E11D868B05749A1F762
LINCS LSM-5505
Mcule MCULE-6391829243
MolPort MolPort-001-758-008
NIH Clinical Collection SAM001246700
Nikkaji J22.706D
PubChem 3686
PubChem: Drugs of the Future 12012810
PubChem: Thomson Pharma 14802277
Selleck idebenone
SureChEMBL SCHEMBL28320
ZINC ZINC000001542890

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