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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL503160
CHEMBL503160
Compound Name FUMARIC ACID
ChEMBL Synonyms E297 | FUMARIC ACID
Max Phase 4 (Approved)
Trade Names
Molecular Formula C4H4O4

Additional synonyms for CHEMBL503160 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)\C=C\C(=O)O
Standard InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
Standard InChI Key VZCYOOQTPOCHFL-OWOJBTEDSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL503160

Molecule Features

CHEMBL503160 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
PSORIASISD011565EFO:0000676PSORIASIS4ClinicalTrials
ATC
LUPUS ERYTHEMATOSUS, CUTANEOUSD008178EFO:0003834CUTANEOUS LUPUS ERYTHEMATOSUS2ClinicalTrials

Clinical Data

ClinicalTrials.gov FUMARIC ACID
The Cochrane Collaboration FUMARIC ACID

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
116.1 116.011 0.04 2 74.59 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.15 - -.45 -5.15 0 8 0.5

Structural Alerts

There are 4 structural alerts for CHEMBL503160. To view alerts please click here.

Compound Cross References

ATC D - DERMATOLOGICALS
D05 - ANTIPSORIATICS
D05A - ANTIPSORIATICS FOR TOPICAL USE
D05AX - Other antipsoriatics for topical use
D05AX01 - fumaric acid

ChemSpider ChemSpider:VZCYOOQTPOCHFL-OWOJBTEDSA-N
PubChem SID: 144208967 SID: 144213143 SID: 17389670 SID: 69355 SID: 85148759
Wikipedia Fumaric_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL503160



ACToR 110-17-8 110-16-7 6915-18-0
BindingDB 26122
Brenda 170 6524 19073
ChEBI 18012
DrugBank DB01677
DrugCentral 3229
eMolecules 475652
EPA CompTox Dashboard DTXSID3021518
FDA SRS 88XHZ13131
Human Metabolome Database HMDB0000134
IBM Patent System E6852D577917F06D417EFC8343EBF72F AEDE9DEC8C702F6DAB136706DE4C236E
KEGG Ligand C00122
Mcule MCULE-3549142744
Metabolights MTBLC18012
Nikkaji J292.521D J2.880K
NMRShiftDB 10016803
PDBe FUM
PubChem 21883788 444972
PubChem: Thomson Pharma 15165122
SureChEMBL SCHEMBL1177
ZINC ZINC000003860193

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