S,S-Propylthiocysteine
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Identification
- Generic Name
- S,S-Propylthiocysteine
- DrugBank Accession Number
- DB03654
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 179.304
Monoisotopic: 179.043855423 - Chemical Formula
- C6H13NOS2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThermonuclease Not Available Staphylococcus aureus UListeriolysin regulatory protein Not Available Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e) - 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 dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Organic disulfides
- Sub Class
- Dialkyldisulfides
- Direct Parent
- Dialkyldisulfides
- Alternative Parents
- Sulfenyl compounds / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Aldehydes
- Substituents
- Aldehyde / Aliphatic acyclic compound / Amine / Carbonyl group / Dialkyldisulfide / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JOUZYBMKOXDVCY-ZCFIWIBFSA-N
- InChI
- InChI=1S/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/t6-/m1/s1
- IUPAC Name
- (2R)-2-amino-3-(propyldisulfanyl)propanal
- SMILES
- [H][C@](N)(CSSCCC)C=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754128
- PubChem Substance
- 46507799
- ChemSpider
- 16744162
- ZINC
- ZINC000053684033
- PDBe Ligand
- PR3
- PDB Entries
- 2bgc / 3nuc
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 1.6 mg/mL ALOGPS logP 1.13 ALOGPS logP 0.68 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 19.21 Chemaxon pKa (Strongest Basic) 7.58 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 43.09 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 49.33 m3·mol-1 Chemaxon Polarizability 19.47 Å3 Chemaxon Number of Rings 0 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 + 1.0 Blood Brain Barrier + 0.9396 Caco-2 permeable + 0.5718 P-glycoprotein substrate Non-substrate 0.6427 P-glycoprotein inhibitor I Non-inhibitor 0.839 P-glycoprotein inhibitor II Non-inhibitor 0.9787 Renal organic cation transporter Non-inhibitor 0.85 CYP450 2C9 substrate Non-substrate 0.8671 CYP450 2D6 substrate Non-substrate 0.7064 CYP450 3A4 substrate Non-substrate 0.7756 CYP450 1A2 substrate Non-inhibitor 0.5886 CYP450 2C9 inhibitor Non-inhibitor 0.8852 CYP450 2D6 inhibitor Non-inhibitor 0.7755 CYP450 2C19 inhibitor Non-inhibitor 0.805 CYP450 3A4 inhibitor Non-inhibitor 0.8496 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8083 Ames test Non AMES toxic 0.7027 Carcinogenicity Non-carcinogens 0.5365 Biodegradation Not ready biodegradable 0.7866 Rat acute toxicity 2.5657 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8058 hERG inhibition (predictor II) Non-inhibitor 0.9067
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0adl-9200000000-bafea9edca4e7c177fbb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4r-4900000000-28768e0727a4f79dc469 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-9800000000-9c9ab98c102f35667c73 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9100000000-743a035a95db93290d54 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-9000000000-40032ee3836c93a30f85 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03k9-9000000000-a8f23079616a00ad85d5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01oy-9000000000-be88477298f5d86c5c14 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]- 132.99066 predictedDeepCCS 1.0 (2019) [M+H]+ 135.752 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.25237 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThermonuclease
- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Unknown
- General Function
- Nucleic acid binding
- Specific Function
- Enzyme that catalyzes the hydrolysis of both DNA and RNA at the 5' position of the phosphodiester bond.
- Gene Name
- nuc
- Uniprot ID
- P00644
- Uniprot Name
- Thermonuclease
- Molecular Weight
- 25471.16 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]
2. DetailsListeriolysin regulatory protein
- Kind
- Protein
- Organism
- Listeria monocytogenes serovar 1/2a (strain ATCC BAA-679 / EGD-e)
- Pharmacological action
- Unknown
- General Function
- Transcription factor activity, sequence-specific dna binding
- Specific Function
- Positively regulates expression of listeriolysin, of 1-phosphadidylinositol phosphodiesterase (PI-PLC) and other virulence factors.
- Gene Name
- prfA
- Uniprot ID
- P22262
- Uniprot Name
- Listeriolysin regulatory protein
- Molecular Weight
- 27301.24 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