Identification
- Generic Name
- S-(3-Iodobenzyl)glutathione
- DrugBank Accession Number
- DB04341
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-(3-Iodobenzyl)glutathione (DB04341)
- Weight
- Average: 523.343
Monoisotopic: 523.027399561 - Chemical Formula
- C17H22IN3O6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 / Iodobenzenes / N-acyl amines / Dicarboxylic acids and derivatives / Aryl iodides show 11 more
- Substituents
- Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives / Aromatic homomonocyclic compound / Aryl halide / Aryl iodide show 34 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AHWSFXKKIDTZBI-STQMWFEESA-N
- InChI
- InChI=1S/C17H22IN3O6S/c18-11-3-1-2-10(6-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)5-4-12(19)17(26)27/h1-3,6,12-13H,4-5,7-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(3-iodophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid
- SMILES
- [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC1=CC(I)=CC=C1)C(=O)N([H])CC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449342
- PubChem Substance
- 46508698
- ChemSpider
- 395901
- ZINC
- ZINC000014881179
- PDBe Ligand
- GBI
- PDB Entries
- 2gsq
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 0.03 mg/mL ALOGPS logP -2.4 ALOGPS logP -2 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 1.81 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 158.82 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 111.79 m3·mol-1 Chemaxon Polarizability 46.1 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 - 0.6319 Blood Brain Barrier + 0.7319 Caco-2 permeable - 0.7054 P-glycoprotein substrate Substrate 0.6003 P-glycoprotein inhibitor I Non-inhibitor 0.8931 P-glycoprotein inhibitor II Non-inhibitor 0.997 Renal organic cation transporter Non-inhibitor 0.9027 CYP450 2C9 substrate Non-substrate 0.8918 CYP450 2D6 substrate Non-substrate 0.8328 CYP450 3A4 substrate Non-substrate 0.7281 CYP450 1A2 substrate Non-inhibitor 0.8676 CYP450 2C9 inhibitor Non-inhibitor 0.8824 CYP450 2D6 inhibitor Non-inhibitor 0.8196 CYP450 2C19 inhibitor Non-inhibitor 0.8283 CYP450 3A4 inhibitor Non-inhibitor 0.8571 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9783 Ames test AMES toxic 0.5109 Carcinogenicity Non-carcinogens 0.9383 Biodegradation Not ready biodegradable 0.9866 Rat acute toxicity 2.2179 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9693 hERG inhibition (predictor II) Non-inhibitor 0.8485
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.37102 predictedDeepCCS 1.0 (2019) [M+H]+ 200.72902 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.91357 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52