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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107333
CHEMBL2107333
Compound Name DIMETHYL FUMARATE
ChEMBL Synonyms DIMETHYL FUMAR | DIMETHYL FUMARATE | TECFIDERA | AZL 0 211089
Max Phase 4 (Approved)
Trade Names TECFIDERA
Molecular Formula C6H8O4

Additional synonyms for CHEMBL2107333 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)\C=C\C(=O)OC
Standard InChI InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
Standard InChI Key LDCRTTXIJACKKU-ONEGZZNKSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2107333

Molecule Features

CHEMBL2107333 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Kelch-like ECH-associated protein 1 inhibitor Kelch-like ECH-associated protein 1 DailyMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Multiple SclerosisD009103EFO:0003885multiple sclerosis4ClinicalTrials
DailyMed
Multiple Sclerosis, Chronic ProgressiveD020528EFO:0003840chronic progressive multiple sclerosis3ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-CellD015451EFO:0000095chronic lymphocytic leukemia1ClinicalTrials
Sleep Apnea, ObstructiveD020181EFO:0003918obstructive sleep apnea2ClinicalTrials
Multiple Sclerosis, Relapsing-RemittingD020529EFO:0003929relapsing-remitting multiple sclerosis3ClinicalTrials
PsoriasisD011565EFO:0000676psoriasis3ClinicalTrials
GliosarcomaD018316EFO:1001465gliosarcoma1ClinicalTrials
Lymphoma, T-Cell, CutaneousD016410EFO:0002913Cutaneous T-cell lymphoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov DIMETHYL FUMARATE
The Cochrane Collaboration DIMETHYL FUMARATE

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
144.1 144.0423 -0.11 2 52.6 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .43 .43 0 10 0.4

Structural Alerts

There are 6 structural alerts for CHEMBL2107333. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N07 - OTHER NERVOUS SYSTEM DRUGS
N07X - OTHER NERVOUS SYSTEM DRUGS
N07XX - Other nervous system drugs
N07XX09 - dimethyl fumarate

ChemSpider ChemSpider:LDCRTTXIJACKKU-ONEGZZNKSA-N
DailyMed dimethyl fumarate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107333



ACToR 624-49-7 624-48-6 23055-10-9
Brenda 96414
ChEBI 76004
ChemicalBook CB6712800 CB4854003
DrugBank DB08908
DrugCentral 4757
eMolecules 491165
FDA SRS FO2303MNI2
Guide to Pharmacology 7045
IBM Patent System A38601C0F6378718718E501FBD765489
LINCS LSM-45569
Mcule MCULE-4208733984
MolPort MolPort-001-770-822
Nikkaji J45.019G J502.486B
NMRShiftDB 74928
PharmGKB PA166152838
PubChem 637568
PubChem: Drugs of the Future 99431554
PubChem: Thomson Pharma 15146755
Selleck dimethyl-Fumarate
SureChEMBL SCHEMBL41835
ZINC ZINC000003843378

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