S-(N-hydroxy-N-iodophenylcarbamoyl)glutathione
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Identification
- Generic Name
- S-(N-hydroxy-N-iodophenylcarbamoyl)glutathione
- DrugBank Accession Number
- DB03330
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 570.356
Monoisotopic: 570.028127842 - Chemical Formula
- C17H23IN4O8S
- Synonyms
- (2S)-2-Amino-5-[[(2R)-1-(carboxymethylamino)-3-[(R)-hydroxy-(N-hydroxy-4-iodoanilino)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULactoylglutathione lyase 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SCHAHXXLASZJCD-NVGCLXPQSA-N
- InChI
- InChI=1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17+/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(R)-hydroxy[hydroxy(4-iodophenyl)amino]methyl]sulfanyl}ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CS[C@@H](O)N(O)C1=CC=C(I)C=C1)C(=O)NCC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753999
- PubChem Substance
- 46505523
- ChemSpider
- 16743995
- ZINC
- ZINC000014880713
- PDBe Ligand
- GIP
- PDB Entries
- 1qin
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 0.163 mg/mL ALOGPS logP -2 ALOGPS logP -1.9 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 1.77 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 202.52 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 128.66 m3·mol-1 Chemaxon Polarizability 48.57 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 - 0.9192 Blood Brain Barrier + 0.7505 Caco-2 permeable - 0.6512 P-glycoprotein substrate Non-substrate 0.6363 P-glycoprotein inhibitor I Non-inhibitor 0.8714 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9546 CYP450 2C9 substrate Non-substrate 0.8837 CYP450 2D6 substrate Non-substrate 0.8173 CYP450 3A4 substrate Non-substrate 0.6506 CYP450 1A2 substrate Non-inhibitor 0.7615 CYP450 2C9 inhibitor Non-inhibitor 0.7428 CYP450 2D6 inhibitor Non-inhibitor 0.8636 CYP450 2C19 inhibitor Non-inhibitor 0.6836 CYP450 3A4 inhibitor Non-inhibitor 0.6784 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8385 Ames test AMES toxic 0.5286 Carcinogenicity Non-carcinogens 0.8311 Biodegradation Not ready biodegradable 0.9918 Rat acute toxicity 2.5014 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.975 hERG inhibition (predictor II) Non-inhibitor 0.7947
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.93495 predictedDeepCCS 1.0 (2019) [M+H]+ 208.24123 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.15382 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLactoylglutathione lyase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione. Involved in the regulation of TNF-induced transcriptional activity of NF-kappa-B. Requ...
- Gene Name
- GLO1
- Uniprot ID
- Q04760
- Uniprot Name
- Lactoylglutathione lyase
- Molecular Weight
- 20777.515 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52