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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1455497
CHEMBL1455497
Compound Name MALIC ACID
ChEMBL Synonyms MALIC ACID | SALIVIX | E296
Max Phase 4 (Approved)
Trade Names SALIVIX
Molecular Formula C4H6O5

Additional synonyms for CHEMBL1455497 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(CC(=O)O)C(=O)O
Standard InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
Standard InChI Key BJEPYKJPYRNKOW-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1455497

Molecule Features

CHEMBL1455497 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov MALIC ACID
The Cochrane Collaboration MALIC 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
134.1 134.0215 -1.09 3 94.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.61 - -1.37 -6.11 0 9 0.46

Structural Alerts

There are 1 structural alerts for CHEMBL1455497. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BJEPYKJPYRNKOW-UHFFFAOYSA-N
PubChem SID: 144208734 SID: 4243530
Wikipedia Malic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1455497



ACToR 78644-42-5 41308-42-3 124501-05-9 6915-15-7 97-67-6
BindingDB 92495
Brenda 29969 15837 283 15742 105573
ChEBI 6650
ChemicalBook CB7220795 CB4220794
DrugBank DB12751
eMolecules 475037
EPA CompTox Dashboard DTXSID0027640
Guide to Pharmacology 2480
Human Metabolome Database HMDB0000744
IBM Patent System B28F5193B284D23BA5254CE53DA929F5
KEGG Ligand C00711 C03668
Mcule MCULE-5852208511 MCULE-9924961830
Metabolights MTBLC6650
MolPort MolPort-003-710-962
Nikkaji J3.091K
NMRShiftDB 10016805
PubChem 525 20130941
PubChem: Thomson Pharma 15219021 15297268
SureChEMBL SCHEMBL856

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