L-methionine sulfone
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Identification
- Generic Name
- L-methionine sulfone
- DrugBank Accession Number
- DB03790
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 181.21
Monoisotopic: 181.040878535 - Chemical Formula
- C5H11NO4S
- Synonyms
- (S)-Amino-4-(methylsulphonyl)butyric acid
- L-2-amino-4-(methylsulfonyl)butanoic acid
- Methionine sulfone
- S-dioxymethionine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCatalase Not Available Proteus mirabilis - 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
- 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
- Thia fatty acids / Sulfones / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Amine / Amino acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- sulfone, non-proteinogenic L-alpha-amino acid, L-methionine derivative (CHEBI:21363)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- V3Z9QH81BX
- CAS number
- 7314-32-1
- InChI Key
- UCUNFLYVYCGDHP-BYPYZUCNSA-N
- InChI
- InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-methanesulfonylbutanoic acid
- SMILES
- CS(=O)(=O)CC[C@H](N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445282
- PubChem Substance
- 46507503
- ChemSpider
- 392966
- ChEBI
- 87824
- ChEMBL
- CHEMBL442720
- ZINC
- ZINC000001691392
- PDBe Ligand
- OMT
- PDB Entries
- 1e93 / 1ea0 / 1h6n / 1h7k / 1m85 / 1mqf / 1nm0 / 2cag / 2cah / 2f1k … show 11 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 43.9 mg/mL ALOGPS logP -3.2 ALOGPS logP -4.5 Chemaxon logS -0.62 ALOGPS pKa (Strongest Acidic) 1.55 Chemaxon pKa (Strongest Basic) 8.69 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 97.46 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 39.1 m3·mol-1 Chemaxon Polarizability 16.88 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 + 0.755 Blood Brain Barrier + 0.8382 Caco-2 permeable - 0.6525 P-glycoprotein substrate Non-substrate 0.5423 P-glycoprotein inhibitor I Non-inhibitor 0.9615 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.933 CYP450 2C9 substrate Non-substrate 0.7311 CYP450 2D6 substrate Non-substrate 0.8052 CYP450 3A4 substrate Non-substrate 0.5844 CYP450 1A2 substrate Non-inhibitor 0.7797 CYP450 2C9 inhibitor Non-inhibitor 0.9018 CYP450 2D6 inhibitor Non-inhibitor 0.9304 CYP450 2C19 inhibitor Non-inhibitor 0.8946 CYP450 3A4 inhibitor Non-inhibitor 0.967 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9963 Ames test Non AMES toxic 0.8375 Carcinogenicity Non-carcinogens 0.8894 Biodegradation Ready biodegradable 0.6342 Rat acute toxicity 1.8765 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9775 hERG inhibition (predictor II) Non-inhibitor 0.9216
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.7017452 predictedDarkChem Lite v0.1.0 [M-H]- 129.64165 predictedDeepCCS 1.0 (2019) [M+H]+ 140.4031452 predictedDarkChem Lite v0.1.0 [M+H]+ 132.90346 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.5837452 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.09914 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCatalase
- Kind
- Protein
- Organism
- Proteus mirabilis
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Decomposes hydrogen peroxide into water and oxygen; serves to protect cells from the toxic effects of hydrogen peroxide.
- Gene Name
- katA
- Uniprot ID
- P42321
- Uniprot Name
- Catalase
- Molecular Weight
- 55614.085 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52