Malonic acid
Star0
Identification
- Generic Name
- Malonic acid
- DrugBank Accession Number
- DB02175
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 104.0615
Monoisotopic: 104.010958616 - Chemical Formula
- C3H4O4
- Synonyms
- Propanedioic acid
- External IDs
- NSC-8124
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAspartate 1-decarboxylase Not Available Shigella flexneri UProto-oncogene tyrosine-protein kinase Src Not Available Humans USigma factor SigB regulation protein RsbQ Not Available Bacillus subtilis (strain 168) UPutative cytochrome P450 Not Available Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) UU1 small nuclear ribonucleoprotein A Not Available Humans UMalonamidase E2 Not Available Bradyrhizobium japonicum UAcetyl transferase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
Pathway Category Fatty Acid Biosynthesis Metabolic - Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Dicarboxylic acids and derivatives
- Direct Parent
- Dicarboxylic acids and derivatives
- Alternative Parents
- 1,3-dicarbonyl compounds / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,3-dicarbonyl compound / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- alpha,omega-dicarboxylic acid (CHEBI:30794) / Dicarboxylic acids (LMFA01170041)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9KX7ZMG0MK
- CAS number
- 141-82-2
- InChI Key
- OFOBLEOULBTSOW-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
- IUPAC Name
- propanedioic acid
- SMILES
- OC(=O)CC(O)=O
References
- Synthesis Reference
Michinori Kuraya, "Process for producing acrylic rubber by copolymerizing acrylic ester and malonic acid derivative having active methylene group." U.S. Patent US4154914, issued June, 1963.
US4154914- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000691
- KEGG Compound
- C04025
- PubChem Compound
- 867
- PubChem Substance
- 46504875
- ChemSpider
- 844
- BindingDB
- 14673
- ChEBI
- 30794
- ChEMBL
- CHEMBL7942
- ZINC
- ZINC000000895212
- PDBe Ligand
- MLA
- Wikipedia
- Malonic_acid
- PDB Entries
- 1e7p / 1nu4 / 1o4m / 1o9p / 1obl / 1ocl / 1pqh / 1q44 / 1rd5 / 1s0y … show 207 more
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 135 dec °C PhysProp water solubility 7.63E+005 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP -0.81 HANSCH,C ET AL. (1995) pKa 2.85 (at 25 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 197.0 mg/mL ALOGPS logP -0.6 ALOGPS logP -0.33 Chemaxon logS 0.28 ALOGPS pKa (Strongest Acidic) 2.43 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 18.99 m3·mol-1 Chemaxon Polarizability 8.13 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.519 Blood Brain Barrier + 0.8916 Caco-2 permeable - 0.6955 P-glycoprotein substrate Non-substrate 0.7759 P-glycoprotein inhibitor I Non-inhibitor 0.9816 P-glycoprotein inhibitor II Non-inhibitor 0.9822 Renal organic cation transporter Non-inhibitor 0.9644 CYP450 2C9 substrate Non-substrate 0.843 CYP450 2D6 substrate Non-substrate 0.9152 CYP450 3A4 substrate Non-substrate 0.8043 CYP450 1A2 substrate Non-inhibitor 0.9553 CYP450 2C9 inhibitor Non-inhibitor 0.9715 CYP450 2D6 inhibitor Non-inhibitor 0.9554 CYP450 2C19 inhibitor Non-inhibitor 0.973 CYP450 3A4 inhibitor Non-inhibitor 0.8814 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9905 Ames test Non AMES toxic 0.9393 Carcinogenicity Non-carcinogens 0.6247 Biodegradation Ready biodegradable 0.8663 Rat acute toxicity 1.8686 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9795 hERG inhibition (predictor II) Non-inhibitor 0.9857
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 113.6359546 predictedDarkChem Lite v0.1.0 [M-H]- 113.5604546 predictedDarkChem Lite v0.1.0 [M-H]- 124.70938 predictedDeepCCS 1.0 (2019) [M-H]- 113.6359546 predictedDarkChem Lite v0.1.0 [M-H]- 113.5604546 predictedDarkChem Lite v0.1.0 [M-H]- 124.70938 predictedDeepCCS 1.0 (2019) [M+H]+ 127.47143 predictedDeepCCS 1.0 (2019) [M+H]+ 127.47143 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.89366 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.89366 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsAspartate 1-decarboxylase
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Aspartate 1-decarboxylase activity
- Specific Function
- Catalyzes the pyruvoyl-dependent decarboxylation of aspartate to produce beta-alanine.
- Gene Name
- panD
- Uniprot ID
- P0A793
- Uniprot Name
- Aspartate 1-decarboxylase
- Molecular Weight
- 13833.595 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh3/sh2 adaptor activity
- Specific Function
- Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
- Gene Name
- SRC
- Uniprot ID
- P12931
- Uniprot Name
- Proto-oncogene tyrosine-protein kinase Src
- Molecular Weight
- 59834.295 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Positive regulator required for energy stress activation of the sigma-B transcription factor. Could be required for RsbP phosphatase activity.
- Gene Name
- rsbQ
- Uniprot ID
- O07015
- Uniprot Name
- Sigma factor SigB regulation protein RsbQ
- Molecular Weight
- 30019.91 Da
References
4. DetailsPutative cytochrome P450
- Kind
- Protein
- Organism
- Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
- Specific Function
- Catalyze oxidative C-C coupling reaction to polymerize flaviolin and form highly conjugated pigments which protect the soil bacterium from deleterious effects of UV irradiation (three isomers of bi...
- Gene Name
- cyp158a2
- Uniprot ID
- Q9FCA6
- Uniprot Name
- Biflaviolin synthase CYP158A2
- Molecular Weight
- 44354.085 Da
5. DetailsU1 small nuclear ribonucleoprotein A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- U1 snrna binding
- Specific Function
- Component of the spliceosomal U1 snRNP, which is essential for recognition of the pre-mRNA 5' splice-site and the subsequent assembly of the spliceosome. U1 snRNP is the first snRNP to interact wit...
- Gene Name
- SNRPA
- Uniprot ID
- P09012
- Uniprot Name
- U1 small nuclear ribonucleoprotein A
- Molecular Weight
- 31279.365 Da
6. DetailsMalonamidase E2
- Kind
- Protein
- Organism
- Bradyrhizobium japonicum
- Pharmacological action
- Unknown
- General Function
- Carbon-nitrogen ligase activity, with glutamine as amido-n-donor
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q9ZIV5
- Uniprot Name
- Malonamidase E2
- Molecular Weight
- 43681.365 Da
7. DetailsAcetyl transferase
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- N-acetyltransferase activity
- Specific Function
- Not Available
- Gene Name
- rimL
- Uniprot ID
- Q8ZPC0
- Uniprot Name
- Acetyl transferase
- Molecular Weight
- 20605.37 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52