Identification
- Generic Name
- GLUTATHIONE SULFINATE
- DrugBank Accession Number
- DB04700
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for GLUTATHIONE SULFINATE (DB04700)
- Weight
-
Average: 339.322
Monoisotopic: 339.073635225 - Chemical Formula
- C10H17N3O8S
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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
- 选择父母
- 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
- 一般引用
- 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 TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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规则 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 Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets tounlock new
insights and accelerate drug research.
insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Receptor binding
- Specific Function
- Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
- Gene Name
- GSTK1
- Uniprot ID
- Q9Y2Q3
- Uniprot Name
- Glutathione S-transferase kappa 1
- 分子量
- 25496.625 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52