Glutathione sulfonic acid
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Identification
- Generic Name
- Glutathione sulfonic acid
- DrugBank Accession Number
- DB03003
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 355.322
Monoisotopic: 355.068549847 - Chemical Formula
- C10H17N3O9S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutathione S-transferase Mu 4 Not Available Humans UGlutathione S-transferase A1 Not Available Humans UGlutathione S-transferase P Not Available Humans UGlutathione S-transferase GstA Not Available Escherichia coli (strain K12) - 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 / Sulfonyls / Organosulfonic acids show 9 more
- Substituents
- Aliphatic acyclic compound / Alkanesulfonic acid / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives / Carbonyl group show 28 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZU672FB3GH
- CAS number
- 3773-07-7
- InChI Key
- QGWRMTHFAZVWAM-WDSKDSINSA-N
- InChI
- InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)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,20,21,22)/t5-,6-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfoethyl]carbamoyl}butanoic acid
- SMILES
- [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CS(O)(=O)=O)C(=O)N([H])CC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444104
- PubChem Substance
- 46504962
- ChemSpider
- 392112
- ZINC
- ZINC000001616624
- PDBe Ligand
- GTS
- PDB Entries
- 1a0f / 1ev4 / 1ev9 / 1glp / 1m99 / 1n2a / 1r5a / 1v2a / 2gsr / 3erg … show 6 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 3.0 mg/mL ALOGPS logP -2 ALOGPS logP -5 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) -1.2 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 213.19 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 71.33 m3·mol-1 Chemaxon Polarizability 31.34 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 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 - 0.9268 Blood Brain Barrier + 0.6322 Caco-2 permeable - 0.6817 P-glycoprotein substrate Non-substrate 0.7439 P-glycoprotein inhibitor I Non-inhibitor 0.8766 P-glycoprotein inhibitor II Non-inhibitor 0.9925 Renal organic cation transporter Non-inhibitor 0.9574 CYP450 2C9 substrate Non-substrate 0.8643 CYP450 2D6 substrate Non-substrate 0.8061 CYP450 3A4 substrate Non-substrate 0.6723 CYP450 1A2 substrate Non-inhibitor 0.8804 CYP450 2C9 inhibitor Non-inhibitor 0.8728 CYP450 2D6 inhibitor Non-inhibitor 0.9175 CYP450 2C19 inhibitor Non-inhibitor 0.8597 CYP450 3A4 inhibitor Non-inhibitor 0.9816 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9927 Ames test Non AMES toxic 0.5922 Carcinogenicity Non-carcinogens 0.6281 Biodegradation Ready biodegradable 0.7155 Rat acute toxicity 2.1180 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9305 hERG inhibition (predictor II) Non-inhibitor 0.8825
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-06u6-5394000000-ce91154df10d5232b6f1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0029000000-1f297596011cfe84a5c5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-0950000000-7e92aaf3aeb0412a78b9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0080-7891000000-4d312643d6d0a4c9ab6d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00am-3920000000-ae9cd4f780e214900ba3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-9850000000-7569b091425bbb6d046d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-9700000000-bfa7ce96e8021ba1dcd6 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]- 173.30481 predictedDeepCCS 1.0 (2019) [M+H]+ 175.66286 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.13734 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutathione S-transferase Mu 4
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
- Gene Name
- GSTM4
- Uniprot ID
- Q03013
- Uniprot Name
- Glutathione S-transferase Mu 4
- Molecular Weight
- 25561.095 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]
2. DetailsGlutathione S-transferase A1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glutathione transferase activity
- Specific Function
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
- Gene Name
- GSTA1
- Uniprot ID
- P08263
- Uniprot Name
- Glutathione S-transferase A1
- Molecular Weight
- 25630.785 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]
3. DetailsGlutathione S-transferase P
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- S-nitrosoglutathione binding
- Specific Function
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Regulates negatively CDK5 activity via p25/p35 translocation to prevent neurodegeneration.
- Gene Name
- GSTP1
- Uniprot ID
- P09211
- Uniprot Name
- Glutathione S-transferase P
- Molecular Weight
- 23355.625 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]
4. DetailsGlutathione S-transferase GstA
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Glutathione transferase activity
- Specific Function
- Catalyzes the conjugation of reduced glutathione (GSH) to a wide number of exogenous and endogenous hydrophobic electrophiles. Shows activity toward 1-chloro-2,4-dinitrobenzene (CDNB) and ethacryni...
- Gene Name
- gstA
- Uniprot ID
- P0A9D2
- Uniprot Name
- Glutathione S-transferase GstA
- Molecular Weight
- 22868.14 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52