4-{(Z)-[2-[3-(Methylsulfanyl)Propanoyl]-5-Oxo-1-(2-Oxoethyl)-1,5-Dihydro-4h-Imidazol-4-Ylidene]Methyl}Benzenolate
Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB02781
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 4-{(Z)-[2-[3-(Methylsulfanyl)Propanoyl]-5-Oxo-1-(2-Oxoethyl)-1,5-Dihydro-4h-Imidazol-4-Ylidene]Methyl}Benzenolate
- DrugBank Accession Number
- DB02781
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-{(Z)-[2-[3-(Methylsulfanyl)Propanoyl]-5-Oxo-1-(2-Oxoethyl)-1,5-Dihydro-4h-Imidazol-4-Ylidene]Methyl}Benzenolate (DB02781)
- Weight
- Average: 331.366
Monoisotopic: 331.075252668 - Chemical Formula
- C16H15N2O4S
- 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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Imidazolyl carboxylic acids and derivatives / Phenoxides / Imidazolinones / Tertiary amines / Ketones / Sulfenyl compounds / Dialkylthioethers / Carboximidamides / Carboxamidines / Azacyclic compounds show 4 more
- Substituents
- 2-imidazoline / Aldehyde / Alpha-amino acid or derivatives / Amidine / Amine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboximidamide show 19 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- POPNGBKQPJVYFV-JLHYYAGUSA-M
- InChI
- InChI=1S/C16H16N2O4S/c1-23-9-6-14(21)15-17-13(16(22)18(15)7-8-19)10-11-2-4-12(20)5-3-11/h2-5,8,10,20H,6-7,9H2,1H3/p-1/b13-10+
- IUPAC Name
- 4-{[(4E)-2-[3-(methylsulfanyl)propanoyl]-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-4-ylidene]methyl}benzen-1-olate
- SMILES
- [H]\C(=C1/N=C(N(CC=O)C1=O)C(=O)CCSC)C1=CC=C([O-])C=C1
References
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.0417 mg/mL ALOGPS logP 1.77 ALOGPS logP 1.61 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 8.83 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 89.87 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 100.12 m3·mol-1 Chemaxon Polarizability 34.08 Å3 Chemaxon Number of Rings 2 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 189.12645 predictedDeepCCS 1.0 (2019) [M+H]+ 191.48445 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.57759 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52