4-S-Glutathionyl-5-pentyl-tetrahydro-furan-2-ol
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Identification
- Generic Name
- 4-S-Glutathionyl-5-pentyl-tetrahydro-furan-2-ol
- DrugBank Accession Number
- DB04521
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 463.546
Monoisotopic: 463.198835737 - Chemical Formula
- C19H33N3O8S
- Synonyms
- GSHNA
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutathione S-transferase A3 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 / Cysteine and derivatives / L-alpha-amino acids / Hydroxy fatty acids / Heterocyclic fatty acids / Dicarboxylic acids and derivatives / N-acyl amines show 13 more
- Substituents
- Aliphatic heteromonocyclic compound / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives / Carbonyl group / Carboxamide group show 33 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- 4-hydroxynonenal glutathione conjugate (CHEBI:43144)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ICRIFHIWWXQBPY-JEJJNBGPSA-N
- InChI
- InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13+,14-,17+/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2R,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
- SMILES
- [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CS[C@@]1([H])C[C@H](O)O[C@@H]1CCCCC)C(=O)N([H])CC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444455
- PubChem Substance
- 46506521
- ChemSpider
- 392385
- ZINC
- ZINC000031976570
- PDBe Ligand
- HAG
- PDB Entries
- 1b48
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 0.594 mg/mL ALOGPS logP -2.8 ALOGPS logP -2.8 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 188.28 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 110.91 m3·mol-1 Chemaxon Polarizability 48.67 Å3 Chemaxon Number of Rings 1 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 + 0.6247 Blood Brain Barrier - 0.8347 Caco-2 permeable - 0.7211 P-glycoprotein substrate Substrate 0.7305 P-glycoprotein inhibitor I Non-inhibitor 0.8854 P-glycoprotein inhibitor II Non-inhibitor 0.9325 Renal organic cation transporter Non-inhibitor 0.9005 CYP450 2C9 substrate Non-substrate 0.8327 CYP450 2D6 substrate Non-substrate 0.7622 CYP450 3A4 substrate Non-substrate 0.5963 CYP450 1A2 substrate Non-inhibitor 0.8793 CYP450 2C9 inhibitor Non-inhibitor 0.8953 CYP450 2D6 inhibitor Non-inhibitor 0.8983 CYP450 2C19 inhibitor Non-inhibitor 0.814 CYP450 3A4 inhibitor Non-inhibitor 0.918 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9625 Ames test Non AMES toxic 0.839 Carcinogenicity Non-carcinogens 0.9258 Biodegradation Not ready biodegradable 0.8268 Rat acute toxicity 2.3527 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9879 hERG inhibition (predictor II) Non-inhibitor 0.8849
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0114900000-f7504db4f47be4923168 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-0054900000-8128a858a3cf4ee3a98a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kk-1519500000-976c5b3a014a7ba73f11 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-3933800000-a6af1aa5d18428def98a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0019-9543200000-e288a8a6858433736265 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9712000000-7a8d9cf3745fbad66807 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]- 194.95857 predictedDeepCCS 1.0 (2019) [M+H]+ 196.78346 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.38927 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutathione S-transferase A3
- 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. Catalyzes isomerization reactions that contribute to the biosynthesis of steroid hormones....
- Gene Name
- GSTA3
- Uniprot ID
- Q16772
- Uniprot Name
- Glutathione S-transferase A3
- Molecular Weight
- 25301.355 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52