1-Hydroxy-2-S-glutathionyl-3-para-nitrophenoxy-propane
Star0
Identification
- Generic Name
- 1-Hydroxy-2-S-glutathionyl-3-para-nitrophenoxy-propane
- DrugBank Accession Number
- DB03706
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 502.496
Monoisotopic: 502.136963762 - Chemical Formula
- C19H26N4O10S
- 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
Target Actions Organism UGlutathione S-transferase Mu 4 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 / Nitrophenyl ethers / L-alpha-amino acids / Phenoxy compounds / Phenol ethers / Nitroaromatic compounds show 17 more
- Substituents
- Alcohol / Alkyl aryl ether / 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 show 44 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
- YWXHXYSGHBAIBL-KKUMJFAQSA-N
- InChI
- InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14-,15-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2S)-1-hydroxy-3-(4-nitrophenoxy)propan-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
- SMILES
- N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CO)COC1=CC=C(C=C1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753973
- PubChem Substance
- 46505823
- ChemSpider
- 16743963
- ZINC
- ZINC000012503844
- PDBe Ligand
- EPY
- PDB Entries
- 1c72
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 logP -4 Chemaxon pKa (Strongest Acidic) 1.8 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 16 Chemaxon Refractivity 116.83 m3·mol-1 Chemaxon Polarizability 48.93 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 - 0.6026 Blood Brain Barrier + 0.6418 Caco-2 permeable - 0.6436 P-glycoprotein substrate Substrate 0.5881 P-glycoprotein inhibitor I Non-inhibitor 0.8582 P-glycoprotein inhibitor II Non-inhibitor 0.9839 Renal organic cation transporter Non-inhibitor 0.9096 CYP450 2C9 substrate Non-substrate 0.842 CYP450 2D6 substrate Non-substrate 0.8198 CYP450 3A4 substrate Non-substrate 0.5921 CYP450 1A2 substrate Non-inhibitor 0.7552 CYP450 2C9 inhibitor Non-inhibitor 0.7387 CYP450 2D6 inhibitor Non-inhibitor 0.8587 CYP450 2C19 inhibitor Non-inhibitor 0.6635 CYP450 3A4 inhibitor Non-inhibitor 0.8938 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.866 Ames test AMES toxic 0.5516 Carcinogenicity Non-carcinogens 0.822 Biodegradation Not ready biodegradable 0.7372 Rat acute toxicity 2.5686 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8691 hERG inhibition (predictor II) Non-inhibitor 0.6855
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.75206 predictedDeepCCS 1.0 (2019) [M+H]+ 208.64748 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.67961 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52