Pyruvaldehyde
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Identification
- Generic Name
- Pyruvaldehyde
- DrugBank Accession Number
- DB03587
- Background
An organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 72.0627
Monoisotopic: 72.021129372 - Chemical Formula
- C3H4O2
- Synonyms
- 2-ketopropionaldehyde
- 2-oxopropanal
- Acetyl formaldehyde
- Acetylformyl
- alpha-ketopropionaldehyde
- Methyl glyoxal
- Methylglyoxal
- Pyruvic aldehyde
- External IDs
- FEMA NO. 2969
- NSC-337790
- NSC-626580
- NSC-79019
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ATransient receptor potential cation channel subfamily A member 1 activatorHumans APhospholipase A2 inhibitorHumans - 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 Non-Ketotic Hyperglycinemia Disease Sarcosinemia Disease Spermidine and Spermine Biosynthesis Metabolic Dihydropyrimidine Dehydrogenase Deficiency (DHPD) Disease Dimethylglycine Dehydrogenase Deficiency Disease Dimethylglycine Dehydrogenase Deficiency Disease Hyperglycinemia, Non-Ketotic Disease Pyruvate Kinase Deficiency Disease 3-Phosphoglycerate Dehydrogenase Deficiency Disease Glycine and Serine Metabolism Metabolic Pyruvate Metabolism Metabolic Leigh Syndrome Disease Pyruvate Dehydrogenase Complex Deficiency Disease Pyruvate Decarboxylase E1 Component Deficiency (PDHE1 Deficiency) Disease Pyruvaldehyde Degradation Metabolic Primary Hyperoxaluria II, PH2 Disease - 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.
Drug Interaction Integrate drug-drug
interactions in your softwareCalcium carbimide The risk or severity of adverse effects can be increased when Calcium carbimide is combined with Pyruvaldehyde. Disulfiram The risk or severity of adverse effects can be increased when Disulfiram is combined with Pyruvaldehyde. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alpha ketoaldehydes. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alpha ketoaldehydes
- Alternative Parents
- Ketones / Short-chain aldehydes / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alpha-ketoaldehyde / Hydrocarbon derivative / Ketone / Organic oxide / Short-chain aldehyde
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- propanals, 2-oxo aldehyde (CHEBI:17158) / a ketoaldehyde (METHYL-GLYOXAL)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 722KLD7415
- CAS number
- 78-98-8
- InChI Key
- AIJULSRZWUXGPQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
- IUPAC Name
- 2-oxopropanal
- SMILES
- CC(=O)C=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001167
- KEGG Compound
- C00546
- PubChem Compound
- 880
- PubChem Substance
- 46509036
- ChemSpider
- 857
- 1373350
- ChEBI
- 17158
- ChEMBL
- CHEMBL170721
- ZINC
- ZINC000001532681
- PDBe Ligand
- MIE
- Wikipedia
- Methylglyoxal
- PDB Entries
- 7ubz / 9cys
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 180.0 mg/mL ALOGPS logP -0.38 ALOGPS logP 0.2 Chemaxon logS 0.4 ALOGPS pKa (Strongest Acidic) 16.38 Chemaxon pKa (Strongest Basic) -8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 17.05 m3·mol-1 Chemaxon Polarizability 6.42 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.994 Blood Brain Barrier + 0.9794 Caco-2 permeable + 0.5598 P-glycoprotein substrate Non-substrate 0.8244 P-glycoprotein inhibitor I Non-inhibitor 0.8567 P-glycoprotein inhibitor II Non-inhibitor 0.8911 Renal organic cation transporter Non-inhibitor 0.9244 CYP450 2C9 substrate Non-substrate 0.8232 CYP450 2D6 substrate Non-substrate 0.919 CYP450 3A4 substrate Non-substrate 0.7631 CYP450 1A2 substrate Non-inhibitor 0.8997 CYP450 2C9 inhibitor Non-inhibitor 0.9385 CYP450 2D6 inhibitor Non-inhibitor 0.9613 CYP450 2C19 inhibitor Non-inhibitor 0.9413 CYP450 3A4 inhibitor Non-inhibitor 0.9845 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9522 Ames test AMES toxic 0.8289 Carcinogenicity Carcinogens 0.588 Biodegradation Ready biodegradable 0.9186 Rat acute toxicity 2.0227 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9636 hERG inhibition (predictor II) Non-inhibitor 0.9721
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 102.4376435 predictedDarkChem Lite v0.1.0 [M-H]- 102.4433435 predictedDarkChem Lite v0.1.0 [M-H]- 102.3988435 predictedDarkChem Lite v0.1.0 [M-H]- 102.4073435 predictedDarkChem Lite v0.1.0 [M-H]- 117.89848 predictedDeepCCS 1.0 (2019) [M+H]+ 102.8888435 predictedDarkChem Lite v0.1.0 [M+H]+ 102.8765435 predictedDarkChem Lite v0.1.0 [M+H]+ 102.8541435 predictedDarkChem Lite v0.1.0 [M+H]+ 102.9673435 predictedDarkChem Lite v0.1.0 [M+H]+ 119.844 predictedDeepCCS 1.0 (2019) [M+Na]+ 102.7425435 predictedDarkChem Lite v0.1.0 [M+Na]+ 102.6323435 predictedDarkChem Lite v0.1.0 [M+Na]+ 102.6846435 predictedDarkChem Lite v0.1.0 [M+Na]+ 102.6323435 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.0151 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Activator
- General Function
- Ligand-activated Ca(2+)-permeable, nonselective cation channel involved in pain detection and possibly also in cold perception, oxygen concentration perception, cough, itch, and inner ear function (PubMed:17259981, PubMed:21195050, PubMed:21873995, PubMed:23199233, PubMed:25389312, PubMed:33152265). Has a relatively high Ca(2+) selectivity, with a preference for divalent over monovalent cations (Ca(2+) > Ba(2+) > Mg(2+) > NH4(+) > Li(+) > K(+)), the influx of cation into the cytoplasm leads to membrane depolarization (PubMed:19202543, PubMed:21195050). Has a central role in the pain response to endogenous inflammatory mediators, such as bradykinin and to a diverse array of irritants. Activated by a large variety of structurally unrelated electrophilic and non-electrophilic chemical compounds, such as allylthiocyanate (AITC) from mustard oil or wasabi, cinnamaldehyde, diallyl disulfide (DADS) from garlic, and acrolein, an environmental irritant (PubMed:20547126, PubMed:25389312, PubMed:27241698, PubMed:30878828). Electrophilic ligands activate TRPA1 by interacting with critical N-terminal Cys residues in a covalent manner (PubMed:17164327, PubMed:27241698, PubMed:31866091, PubMed:32641835). Non-electrophile agonists bind at distinct sites in the transmembrane domain to promote channel activation (PubMed:33152265). Acts also as an ionotropic cannabinoid receptor by being activated by delta(9)-tetrahydrocannabinol (THC), the psychoactive component of marijuana (PubMed:25389312). May be a component for the mechanosensitive transduction channel of hair cells in inner ear, thereby participating in the perception of sounds (By similarity)
- Specific Function
- calcium channel activity
- Gene Name
- TRPA1
- Uniprot ID
- O75762
- Uniprot Name
- Transient receptor potential cation channel subfamily A member 1
- Molecular Weight
- 127499.88 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsPhospholipase A2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Secretory calcium-dependent phospholipase A2 that primarily targets dietary phospholipids in the intestinal tract (PubMed:10681567, PubMed:1420353, PubMed:17603006). Hydrolyzes the ester bond of the fatty acyl group attached at sn-2 position of phospholipids (phospholipase A2 activity) with preference for phosphatidylethanolamines and phosphatidylglycerols over phosphatidylcholines (PubMed:10681567, PubMed:1420353, PubMed:17603006). May play a role in the biosynthesis of N-acyl ethanolamines that regulate energy metabolism and inflammation in the intestinal tract. Hydrolyzes N-acyl phosphatidylethanolamines to N-acyl lysophosphatidylethanolamines, which are further cleaved by a lysophospholipase D to release N-acyl ethanolamines (By similarity). May act in an autocrine and paracrine manner (PubMed:25335547, PubMed:7721806). Upon binding to the PLA2R1 receptor can regulate podocyte survival and glomerular homeostasis (PubMed:25335547). Has anti-helminth activity in a process regulated by gut microbiota. Upon helminth infection of intestinal epithelia, directly affects phosphatidylethanolamine contents in the membrane of helminth larvae, likely controlling an array of phospholipid-mediated cellular processes such as membrane fusion and cell division while providing for better immune recognition, ultimately reducing larvae integrity and infectivity (By similarity)
- Specific Function
- bile acid binding
- Gene Name
- PLA2G1B
- Uniprot ID
- P04054
- Uniprot Name
- Phospholipase A2
- Molecular Weight
- 16359.535 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:21