L-methionine sulfone
Identification
- Name
- L-methionine sulfone
- Accession Number
- DB03790
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for L-methionine sulfone (DB03790)
- 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
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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)
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
Targets
- 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
- 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 June 12, 2020 10:52