2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE

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
TargetActionsOrganism
UBeta-lactamase IMP-1Not AvailableSerratia 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
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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
PubChem Compound
5289078
PubChem Substance
46506358
ChemSpider
4451113
PDBe Ligand
OPS
PDB Entries
1vgn

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.51 mg/mLALOGPS
logP0.83ALOGPS
logP0.8Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)10.13Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area34.14 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity46.79 m3·mol-1Chemaxon
Polarizability18.02 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.991
Blood Brain Barrier+0.9521
Caco-2 permeable+0.6071
P-glycoprotein substrateNon-substrate0.8091
P-glycoprotein inhibitor INon-inhibitor0.8491
P-glycoprotein inhibitor IINon-inhibitor0.8815
Renal organic cation transporterNon-inhibitor0.8657
CYP450 2C9 substrateNon-substrate0.8211
CYP450 2D6 substrateNon-substrate0.8391
CYP450 3A4 substrateNon-substrate0.8009
CYP450 1A2 substrateNon-inhibitor0.7292
CYP450 2C9 inhibitorNon-inhibitor0.7941
CYP450 2D6 inhibitorNon-inhibitor0.9304
CYP450 2C19 inhibitorNon-inhibitor0.8428
CYP450 3A4 inhibitorNon-inhibitor0.9205
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8399
Ames testAMES toxic0.5504
CarcinogenicityNon-carcinogens0.5739
BiodegradationReady biodegradable0.677
Rat acute toxicity2.8247 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7892
hERG inhibition (predictor II)Non-inhibitor0.9163
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.12576
predicted
DeepCCS 1.0 (2019)
[M+H]+132.62857
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.55751
predicted
DeepCCS 1.0 (2019)

Targets

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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