2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE
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Identification
- Generic Name
- 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE
- DrugBank Accession Number
- DB04749
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 177.264
Monoisotopic: 177.004395912 - Chemical Formula
- C6H9O2S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase IMP-1 Not Available Serratia marcescens - 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-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alpha-hydrogen aldehydes
- Alternative Parents
- Thioesters / Carbothioic S-esters / Sulfenyl compounds / Carboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Organic anions
- Substituents
- Aliphatic acyclic compound / Alpha-hydrogen aldehyde / Carbothioic s-ester / Carboxylic acid derivative / Hydrocarbon derivative / Organic anion / Organic oxide / Organosulfur compound / Sulfenyl compound / Thiocarboxylic acid ester
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LHLHVBHXBHTTIV-UHFFFAOYSA-M
- InChI
- InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1
- IUPAC Name
- {3-oxo-3-[(3-oxopropyl)sulfanyl]propyl}sulfanide
- SMILES
- [S-]CCC(=O)SCCC=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1vgn
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 1.51 mg/mL ALOGPS logP 0.83 ALOGPS logP 0.8 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 10.13 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 46.79 m3·mol-1 Chemaxon Polarizability 18.02 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.991 Blood Brain Barrier + 0.9521 Caco-2 permeable + 0.6071 P-glycoprotein substrate Non-substrate 0.8091 P-glycoprotein inhibitor I Non-inhibitor 0.8491 P-glycoprotein inhibitor II Non-inhibitor 0.8815 Renal organic cation transporter Non-inhibitor 0.8657 CYP450 2C9 substrate Non-substrate 0.8211 CYP450 2D6 substrate Non-substrate 0.8391 CYP450 3A4 substrate Non-substrate 0.8009 CYP450 1A2 substrate Non-inhibitor 0.7292 CYP450 2C9 inhibitor Non-inhibitor 0.7941 CYP450 2D6 inhibitor Non-inhibitor 0.9304 CYP450 2C19 inhibitor Non-inhibitor 0.8428 CYP450 3A4 inhibitor Non-inhibitor 0.9205 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8399 Ames test AMES toxic 0.5504 Carcinogenicity Non-carcinogens 0.5739 Biodegradation Ready biodegradable 0.677 Rat acute toxicity 2.8247 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7892 hERG inhibition (predictor II) Non-inhibitor 0.9163
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]- 130.12576 predictedDeepCCS 1.0 (2019) [M+H]+ 132.62857 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.55751 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-lactamase IMP-1
- Kind
- Protein
- Organism
- Serratia marcescens
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Confers resistance to imipenem and broad-spectrum beta-lactams. Also hydrolyzes carbapenems.
- Gene Name
- Not Available
- Uniprot ID
- P52699
- Uniprot Name
- Beta-lactamase IMP-1
- Molecular Weight
- 27119.985 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52