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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 DB03915 (2-Amino-3-Ketobutyric Acid)
- 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
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 Non Ketotic Hyperglycinemia Disease Threonine Biosynthesis Metabolic 3-Phosphoglycerate dehydrogenase deficiency Disease threonine biosynthesis Metabolic Dimethylglycine Dehydrogenase Deficiency Disease 3-Phosphoglycerate dehydrogenase deficiency Disease Non Ketotic Hyperglycinemia Disease Dimethylglycine Dehydrogenase Deficiency Disease Glycine and Serine Metabolism Metabolic Dihydropyrimidine Dehydrogenase Deficiency (DHPD) Disease Glycine and Serine Metabolism Metabolic Dihydropyrimidine Dehydrogenase Deficiency (DHPD) Disease Dimethylglycine Dehydrogenase Deficiency Disease Sarcosinemia Disease Dimethylglycine Dehydrogenase Deficiency Disease Sarcosinemia Disease Hyperglycinemia, non-ketotic Disease L-threonine degradation to methylglyoxal Metabolic Glycine and Serine Metabolism Metabolic Hyperglycinemia, non-ketotic Disease L-Threonine Degradation to Methylglyoxal Metabolic Glycine and Serine Metabolism Metabolic - Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
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 August 02, 2018 05:13