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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomy2-Amino-3-Ketobutyric Acid
Identification
- Name
- 2-Amino-3-Ketobutyric Acid
- Accession Number
- DB03915 (EXPT00482)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for 2-Amino-3-Ketobutyric Acid (DB03915)
- Synonyms
- Not Available
- Categories
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 117.1033
Monoisotopic: 117.042593095 - Chemical Formula
- C4H7NO3
- InChI Key
- SAUCHDKDCUROAO-VKHMYHEASA-N
- InChI
- InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-oxobutanoic acid
- SMILES
- CC(=O)[C@H](N)C(O)=O
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Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism U2-amino-3-ketobutyrate coenzyme A ligase Not Available Escherichia coli (strain K12) - 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
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
Pathway Category Glycine and Serine Metabolism Metabolic Non-Ketotic Hyperglycinemia Disease Sarcosinemia Disease Dihydropyrimidine Dehydrogenase Deficiency (DHPD) Disease Dimethylglycine Dehydrogenase Deficiency Disease Dimethylglycine Dehydrogenase Deficiency Disease Hyperglycinemia, Non-Ketotic Disease 3-Phosphoglycerate Dehydrogenase Deficiency 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.Not Available
- Food Interactions
- Not Available
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0006454
- KEGG Compound
- C03508
- PubChem Compound
- 440033
- PubChem Substance
- 46508458
- ChemSpider
- 389046
- ChEBI
- 40673
- ZINC
- ZINC000000901672
- PDBe Ligand
- AKB
- PDB Entries
- 1fc4 / 5y1g
Clinical Trials
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 206.0 mg/mL ALOGPS logP -2.6 ALOGPS logP -3.1 ChemAxon logS 0.25 ALOGPS pKa (Strongest Acidic) 1.87 ChemAxon pKa (Strongest Basic) 7.25 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 80.39 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 25.53 m3·mol-1 ChemAxon Polarizability 10.47 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 + 0.9437 Blood Brain Barrier + 0.5727 Caco-2 permeable - 0.9077 P-glycoprotein substrate Non-substrate 0.7854 P-glycoprotein inhibitor I Non-inhibitor 0.9775 P-glycoprotein inhibitor II Non-inhibitor 0.9866 Renal organic cation transporter Non-inhibitor 0.9639 CYP450 2C9 substrate Non-substrate 0.8457 CYP450 2D6 substrate Non-substrate 0.8871 CYP450 3A4 substrate Non-substrate 0.8134 CYP450 1A2 substrate Non-inhibitor 0.9594 CYP450 2C9 inhibitor Non-inhibitor 0.9629 CYP450 2D6 inhibitor Non-inhibitor 0.9559 CYP450 2C19 inhibitor Non-inhibitor 0.9567 CYP450 3A4 inhibitor Non-inhibitor 0.9233 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9947 Ames test Non AMES toxic 0.9461 Carcinogenicity Non-carcinogens 0.6473 Biodegradation Ready biodegradable 0.83 Rat acute toxicity 1.4522 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9882 hERG inhibition (predictor II) Non-inhibitor 0.9859
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0gi0-5900000000-1565f4db4a91c43d6697 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-9200000000-1dcade0f25d1eaa7da38 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-9100000000-ef438e90f9a367453dd6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9800000000-e0bdda855b20afe7598c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9200000000-95fb6afa14c1b9b751e7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-210f3affcabb1713c4e3
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Short-chain keto acids and derivatives / Beta-keto acids and derivatives / Beta-hydroxy ketones / 1,3-dicarbonyl compounds / Alpha-amino ketones / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- L-alpha-amino acid / Beta-keto acid / Short-chain keto acid / Beta-hydroxy ketone / Keto acid / 1,3-dicarbonyl compound / Alpha-aminoketone / Amino acid / Ketone / Carboxylic acid show 13 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, 2-amino-3-oxobutanoic acid (CHEBI:40673) / Oxo fatty acids (C03508) / Oxo fatty acids (LMFA01060172)
Targets
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Catalyzes the cleavage of 2-amino-3-ketobutyrate to glycine and acetyl-CoA.
- Gene Name
- kbl
- Uniprot ID
- P0AB77
- Uniprot Name
- 2-amino-3-ketobutyrate coenzyme A ligase
- Molecular Weight
- 43116.625 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. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on February 06, 2020 11:51