Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- S-oxy-L-cysteine
- DrugBank Accession Number
- DB03382
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-oxy-L-cysteine (DB03382)
- Weight
- Average: 137.158
Monoisotopic: 137.014663785 - Chemical Formula
- C3H7NO3S
- Synonyms
- 3-(oxidosulfanyl)-L-alanine
- cysteine S-oxide
- cysteine sulfoxide
- cysteine sulphoxide
- L-cysteine S-oxide
- L-cysteine sulfoxide
- L-cysteine sulphoxide
- S-oxo-L-cysteine
- S-oxocysteine
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UAspartate 1-decarboxylase Not Available Shigella flexneri UProlyl endopeptidase Not Available Humans UExopolyphosphatase Not Available Aquifex aeolicus (strain VF5) UConserved protein Not Available Mycobacterium tuberculosis UProbable thiol peroxidase Not Available Mycobacterium tuberculosis USuperoxide dismutase [Cu-Zn] Not Available Humans UNADH peroxidase Not Available Enterococcus faecalis (strain ATCC 700802 / V583) - 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
- Amino acids / Sulfinyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Alkylthiols / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alkylthiol / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / L-alpha-amino acid / Monocarboxylic acid or derivatives / Organic nitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- non-proteinogenic L-alpha-amino acid, L-cysteine derivative (CHEBI:41630)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BHLMCOCHAVMHLD-REOHCLBHSA-N
- InChI
- InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-sulfinylpropanoic acid
- SMILES
- [H][C@](N)(CS=O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1f8w / 1j0x / 1k83 / 1ozu / 1p1v / 1ppy / 1pqf / 1pqh / 1qfm / 1rfe … show 228 more
Clinical Trials
- Clinical Trials
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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 470.0 mg/mL ALOGPS logP -3 ALOGPS logP -4.3 Chemaxon logS 0.54 ALOGPS pKa (Strongest Acidic) 1.4 Chemaxon pKa (Strongest Basic) 8.82 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 80.39 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 27.64 m3·mol-1 Chemaxon Polarizability 12.09 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 + 0.9523 Blood Brain Barrier + 0.6698 Caco-2 permeable - 0.6945 P-glycoprotein substrate Non-substrate 0.8498 P-glycoprotein inhibitor I Non-inhibitor 0.9524 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9566 CYP450 2C9 substrate Non-substrate 0.8711 CYP450 2D6 substrate Non-substrate 0.8303 CYP450 3A4 substrate Non-substrate 0.759 CYP450 1A2 substrate Non-inhibitor 0.9165 CYP450 2C9 inhibitor Non-inhibitor 0.9249 CYP450 2D6 inhibitor Non-inhibitor 0.9422 CYP450 2C19 inhibitor Non-inhibitor 0.9321 CYP450 3A4 inhibitor Non-inhibitor 0.8911 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9967 Ames test Non AMES toxic 0.6061 Carcinogenicity Non-carcinogens 0.7779 Biodegradation Ready biodegradable 0.746 Rat acute toxicity 1.8982 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9777 hERG inhibition (predictor II) Non-inhibitor 0.9645
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0007-9000000000-a8dfe526dcf2958db70c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000f-9300000000-72b8c36893c7758a6934 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9400000000-3dca93dd0298c56cbf3f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dr-9000000000-05487a86465c11209ac2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-51e50c9b9c3d6d7391d9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-31fb4c920eb06a443ae3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0umi-9000000000-203a38449db49a779402 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]- 120.481 predictedDeepCCS 1.0 (2019) [M+H]+ 124.15046 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.13634 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Catalyzes the pyruvoyl-dependent decarboxylation of aspartate to produce beta-alanine.
- Specific Function
- aspartate 1-decarboxylase activity
- Gene Name
- panD
- Uniprot ID
- P0A793
- Uniprot Name
- Aspartate 1-decarboxylase
- Molecular Weight
- 13833.595 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long
- Specific Function
- oligopeptidase activity
- Gene Name
- PREP
- Uniprot ID
- P48147
- Uniprot Name
- Prolyl endopeptidase
- Molecular Weight
- 80698.945 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. [Article]
- 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. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Aquifex aeolicus (strain VF5)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- metal ion binding
- Gene Name
- ppx
- Uniprot ID
- O67040
- Uniprot Name
- Exopolyphosphatase
- Molecular Weight
- 35495.815 Da
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- coenzyme F420 binding
- Gene Name
- Not Available
- Uniprot ID
- O53240
- Uniprot Name
- Conserved protein
- Molecular Weight
- 18203.56 Da
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Thiol-specific peroxidase that catalyzes the reduction of hydrogen peroxide and organic hydroperoxides to water and alcohols, respectively. Plays a role in cell protection against oxidative stress by detoxifying peroxides.
- Specific Function
- disulfide oxidoreductase activity
- Gene Name
- tpx
- Uniprot ID
- P9WG35
- Uniprot Name
- Probable thiol peroxidase
- Molecular Weight
- 16895.94 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Destroys radicals which are normally produced within the cells and which are toxic to biological systems
- Specific Function
- copper ion binding
- Gene Name
- SOD1
- Uniprot ID
- P00441
- Uniprot Name
- Superoxide dismutase [Cu-Zn]
- Molecular Weight
- 15935.685 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- Kind
- Protein
- Organism
- Enterococcus faecalis (strain ATCC 700802 / V583)
- Pharmacological action
- Unknown
- General Function
- Peroxidase whose active site is a redox-active cysteine-sulfenic acid.
- Specific Function
- flavin adenine dinucleotide binding
- Gene Name
- npr
- Uniprot ID
- P37062
- Uniprot Name
- NADH peroxidase
- Molecular Weight
- 49565.17 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52