ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
Star0
Identification
- Generic Name
- ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
- DrugBank Accession Number
- DB04779
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 275.345
Monoisotopic: 275.028599289 - Chemical Formula
- C10H13NO4S2
- 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 ULactase-phlorizin hydrolase 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Not Available
- Direct Parent
- Benzene and substituted derivatives
- Alternative Parents
- Organic sulfuric acids and derivatives / Sulfenyl compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfuric acid or derivatives / Organonitrogen compound / Organopnictogen compound / Organosulfur compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VZFUNHITNWTQFU-KHPPLWFESA-N
- InChI
- InChI=1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-
- IUPAC Name
- {[(Z)-[1-(ethylsulfanyl)-2-phenylethylidene]amino]oxy}sulfonic acid
- SMILES
- CCS\C(CC1=CC=CC=C1)=N/OS(O)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9600421
- PubChem Substance
- 46504506
- ChemSpider
- 7874560
- ZINC
- ZINC000012504511
- PDBe Ligand
- SEH
- PDB Entries
- 1w9d
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 0.0452 mg/mL ALOGPS logP 1.16 ALOGPS logP 1.05 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) -3.4 Chemaxon pKa (Strongest Basic) 0.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 75.96 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 67.04 m3·mol-1 Chemaxon Polarizability 26.8 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9316 Blood Brain Barrier + 0.8726 Caco-2 permeable - 0.5895 P-glycoprotein substrate Non-substrate 0.7133 P-glycoprotein inhibitor I Non-inhibitor 0.7367 P-glycoprotein inhibitor II Non-inhibitor 0.9548 Renal organic cation transporter Non-inhibitor 0.8299 CYP450 2C9 substrate Non-substrate 0.7482 CYP450 2D6 substrate Non-substrate 0.8075 CYP450 3A4 substrate Non-substrate 0.6069 CYP450 1A2 substrate Non-inhibitor 0.6325 CYP450 2C9 inhibitor Non-inhibitor 0.7508 CYP450 2D6 inhibitor Non-inhibitor 0.8892 CYP450 2C19 inhibitor Non-inhibitor 0.6604 CYP450 3A4 inhibitor Non-inhibitor 0.9816 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8389 Ames test Non AMES toxic 0.6282 Carcinogenicity Carcinogens 0.8328 Biodegradation Not ready biodegradable 0.6853 Rat acute toxicity 2.4622 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8108 hERG inhibition (predictor II) Non-inhibitor 0.7794
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9010000000-f34cafb458d63f5d3738 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0190000000-8b77f78cb611f96ac4a5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-4132134fdf71a73d655a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1900000000-cab5ce13a068f5585cb4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-9120000000-c0d87f88bfc266bded76 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0v03-9800000000-4c33f695c38924dc8745 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-9000000000-d0e7310f41acfde8bda0 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]- 156.06781 predictedDeepCCS 1.0 (2019) [M+H]+ 158.42584 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.5191 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. DetailsLactase-phlorizin hydrolase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transferase activity
- Specific Function
- LPH splits lactose in the small intestine.
- Gene Name
- LCT
- Uniprot ID
- P09848
- Uniprot Name
- Lactase-phlorizin hydrolase
- Molecular Weight
- 218584.77 Da
References
- 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 September 11, 2007 17:49 / Updated at June 12, 2020 16:52