S-P-Nitrobenzyloxycarbonylglutathione
Identification
- Name
- S-P-Nitrobenzyloxycarbonylglutathione
- Accession Number
- DB03130
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-P-Nitrobenzyloxycarbonylglutathione (DB03130)
- Weight
- Average: 488.469
Monoisotopic: 488.121313698 - Chemical Formula
- C18H24N4O10S
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 / Nitrobenzenes / Nitroaromatic compounds / Dicarboxylic acids and derivatives / N-acyl amines show 13 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Alpha-amino acid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives / Aromatic homomonocyclic compound / Benzenoid show 36 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QYFGPQQSJQOGEO-TVJRNMROSA-N
- InChI
- InChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,18?/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-({hydroxy[(4-nitrophenyl)methoxy]methyl}sulfanyl)ethyl]carbamoyl}butanoic acid
- SMILES
- [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSC(O)OCC1=CC=C(C=C1)[N+]([O-])=O)C(=O)N([H])CC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1qip
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 0.286 mg/mL ALOGPS logP -2 ALOGPS logP -2.7 ChemAxon logS -3.2 ALOGPS pKa (Strongest Acidic) 1.76 ChemAxon pKa (Strongest Basic) 9.31 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 11 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 231.42 Å2 ChemAxon Rotatable Bond Count 15 ChemAxon Refractivity 112.39 m3·mol-1 ChemAxon Polarizability 46.28 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 - 0.5 Blood Brain Barrier + 0.7253 Caco-2 permeable - 0.629 P-glycoprotein substrate Non-substrate 0.5259 P-glycoprotein inhibitor I Non-inhibitor 0.8317 P-glycoprotein inhibitor II Non-inhibitor 0.9819 Renal organic cation transporter Non-inhibitor 0.9289 CYP450 2C9 substrate Non-substrate 0.845 CYP450 2D6 substrate Non-substrate 0.8204 CYP450 3A4 substrate Non-substrate 0.653 CYP450 1A2 substrate Non-inhibitor 0.8474 CYP450 2C9 inhibitor Non-inhibitor 0.6778 CYP450 2D6 inhibitor Non-inhibitor 0.8963 CYP450 2C19 inhibitor Non-inhibitor 0.699 CYP450 3A4 inhibitor Non-inhibitor 0.9164 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8897 Ames test AMES toxic 0.6972 Carcinogenicity Non-carcinogens 0.8287 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 2.5418 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8926 hERG inhibition (predictor II) Non-inhibitor 0.7743
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
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- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52