5-Oxo-L-Norleucine
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Identification
- Generic Name
- 5-Oxo-L-Norleucine
- DrugBank Accession Number
- DB04296
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 145.1564
Monoisotopic: 145.073893223 - Chemical Formula
- C6H11NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAmidophosphoribosyltransferase 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
- 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
- Not Available
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Medium-chain fatty acids / Amino fatty acids / Gamma-amino ketones / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Gamma-aminoketone / Hydrocarbon derivative
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KSIJECNNZVKMJG-YFKPBYRVSA-N
- InChI
- InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1
- IUPAC Name
- (2S)-2-amino-5-oxohexanoic acid
- SMILES
- [H][C@](N)(CCC(C)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289072
- PubChem Substance
- 46509131
- ChemSpider
- 4451108
- ZINC
- ZINC000000895890
- PDBe Ligand
- ONL
- PDB Entries
- 1ecc / 1ecg / 1ofe / 2j6h / 2q3z / 3brm / 3dla / 4o7d / 4zdk / 5mhl … show 3 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
- Not Available
- Predicted Properties
Property Value Source Water Solubility 91.6 mg/mL ALOGPS logP -2.6 ALOGPS logP -2.9 Chemaxon logS -0.2 ALOGPS pKa (Strongest Acidic) 2.25 Chemaxon pKa (Strongest Basic) 9.11 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 4 Chemaxon Refractivity 34.84 m3·mol-1 Chemaxon Polarizability 14.41 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 + 0.9069 Blood Brain Barrier + 0.7579 Caco-2 permeable - 0.7915 P-glycoprotein substrate Non-substrate 0.55 P-glycoprotein inhibitor I Non-inhibitor 0.9588 P-glycoprotein inhibitor II Non-inhibitor 0.9829 Renal organic cation transporter Non-inhibitor 0.9275 CYP450 2C9 substrate Non-substrate 0.8038 CYP450 2D6 substrate Non-substrate 0.7914 CYP450 3A4 substrate Non-substrate 0.7125 CYP450 1A2 substrate Non-inhibitor 0.7427 CYP450 2C9 inhibitor Non-inhibitor 0.9611 CYP450 2D6 inhibitor Non-inhibitor 0.9378 CYP450 2C19 inhibitor Non-inhibitor 0.9485 CYP450 3A4 inhibitor Non-inhibitor 0.9549 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9871 Ames test Non AMES toxic 0.9376 Carcinogenicity Non-carcinogens 0.8934 Biodegradation Ready biodegradable 0.8759 Rat acute toxicity 1.1688 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9723 hERG inhibition (predictor II) Non-inhibitor 0.9663
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9200000000-220a2869212b06b892e2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9500000000-48d777db93663eb8267c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-1900000000-661c8ed27c5eb1af87e1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6u-5900000000-4d22fa538bd0d13cd002 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-f372c3c31f7e71dcb780 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-9000000000-405908dad6b3747db991 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-9c76e8bc55606c932470 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 127.07845 predictedDeepCCS 1.0 (2019) [M+H]+ 129.91098 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.3376 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAmidophosphoribosyltransferase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Transferase activity, transferring glycosyl groups
- Specific Function
- Catalyzes the formation of phosphoribosylamine from phosphoribosylpyrophosphate (PRPP) and glutamine. Can also use NH(3) in place of glutamine.
- Gene Name
- purF
- Uniprot ID
- P0AG16
- Uniprot Name
- Amidophosphoribosyltransferase
- Molecular Weight
- 56487.49 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52