GLUTATHIONE SULFINATE
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Identification
- Generic Name
- GLUTATHIONE SULFINATE
- DrugBank Accession Number
- DB04700
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 339.322
Monoisotopic: 339.073635225 - Chemical Formula
- C10H17N3O8S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutathione S-transferase kappa 1 Not Available Humans - 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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- Gamma-glutamyl peptides / Glutamine and derivatives / N-acyl-alpha amino acids / Alpha amino acid amides / L-alpha-amino acids / N-acyl amines / Dicarboxylic acids and derivatives / Fatty acids and conjugates / Sulfinic acids / Secondary carboxylic acid amides show 9 more
- Substituents
- Aliphatic acyclic compound / Alkanesulfinic acid / Alkanesulfinic acid or derivatives / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives show 27 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DMAPAHUEYHXRFI-WDSKDSINSA-N
- InChI
- InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(S)-sulfino]ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](C[S@](O)=O)C(=O)NCC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326960
- PubChem Substance
- 46506088
- ChemSpider
- 4484237
- ZINC
- ZINC000012504471
- PDBe Ligand
- GSF
- PDB Entries
- 1yzx / 4ee0 / 4id0 / 4mk3 / 4png / 7d9l
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 16.3 mg/mL ALOGPS logP -2.1 ALOGPS logP -5.9 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 1.31 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 196.12 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 69.88 m3·mol-1 Chemaxon Polarizability 30.78 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9247 Blood Brain Barrier + 0.6065 Caco-2 permeable - 0.6938 P-glycoprotein substrate Non-substrate 0.7352 P-glycoprotein inhibitor I Non-inhibitor 0.9033 P-glycoprotein inhibitor II Non-inhibitor 0.9965 Renal organic cation transporter Non-inhibitor 0.9539 CYP450 2C9 substrate Non-substrate 0.8237 CYP450 2D6 substrate Non-substrate 0.8063 CYP450 3A4 substrate Non-substrate 0.6895 CYP450 1A2 substrate Non-inhibitor 0.9079 CYP450 2C9 inhibitor Non-inhibitor 0.8706 CYP450 2D6 inhibitor Non-inhibitor 0.9236 CYP450 2C19 inhibitor Non-inhibitor 0.8721 CYP450 3A4 inhibitor Non-inhibitor 0.9749 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9932 Ames test AMES toxic 0.5129 Carcinogenicity Non-carcinogens 0.7614 Biodegradation Ready biodegradable 0.7802 Rat acute toxicity 2.2108 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.956 hERG inhibition (predictor II) Non-inhibitor 0.8882
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-5491000000-44f238bdae05c37ca31a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0498000000-94616dbb279895a2b55f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-0490000000-51aeef3914a4ab5cf88b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052r-4940000000-fa950b0665121c4dc113 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0940000000-1e2253758d1d1cddf2ec Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-8900000000-83adfd4ad06136dd55e1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001c-4910000000-326fdddc65e30e576448 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]- 172.25531 predictedDeepCCS 1.0 (2019) [M+H]+ 174.61333 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.1376 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutathione S-transferase kappa 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glutathione S-transferase that catalyzes the conjugation of glutathione to exogenous and endogenous compounds (PubMed:14709161, PubMed:14742434). Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB) (PubMed:14709161)
- Specific Function
- glutathione peroxidase activity
- Gene Name
- GSTK1
- Uniprot ID
- Q9Y2Q3
- Uniprot Name
- Glutathione S-transferase kappa 1
- Molecular Weight
- 25496.625 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52