NAV

S,S-Propylthiocysteine

Identification

Generic Name
S,S-Propylthiocysteine
DrugBank Accession Number
DB03654
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 179.304
Monoisotopic: 179.043855423
Chemical Formula
C6H13NOS2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThermonucleaseNot AvailableStaphylococcus aureus
UListeriolysin regulatory proteinNot AvailableListeria 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
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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 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
PubChem Compound
17754128
PubChem Substance
46507799
ChemSpider
16744162
ZINC
ZINC000053684033
PDBe Ligand
PR3
PDB Entries
2bgc / 3nuc

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 Solubility1.6 mg/mLALOGPS
logP1.13ALOGPS
logP0.68Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)19.21Chemaxon
pKa (Strongest Basic)7.58Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area43.09 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity49.33 m3·mol-1Chemaxon
Polarizability19.47 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9396
Caco-2 permeable+0.5718
P-glycoprotein substrateNon-substrate0.6427
P-glycoprotein inhibitor INon-inhibitor0.839
P-glycoprotein inhibitor IINon-inhibitor0.9787
Renal organic cation transporterNon-inhibitor0.85
CYP450 2C9 substrateNon-substrate0.8671
CYP450 2D6 substrateNon-substrate0.7064
CYP450 3A4 substrateNon-substrate0.7756
CYP450 1A2 substrateNon-inhibitor0.5886
CYP450 2C9 inhibitorNon-inhibitor0.8852
CYP450 2D6 inhibitorNon-inhibitor0.7755
CYP450 2C19 inhibitorNon-inhibitor0.805
CYP450 3A4 inhibitorNon-inhibitor0.8496
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8083
Ames testNon AMES toxic0.7027
CarcinogenicityNon-carcinogens0.5365
BiodegradationNot ready biodegradable0.7866
Rat acute toxicity2.5657 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8058
hERG inhibition (predictor II)Non-inhibitor0.9067
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0adl-9200000000-bafea9edca4e7c177fbb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-4900000000-28768e0727a4f79dc469
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-9800000000-9c9ab98c102f35667c73
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-743a035a95db93290d54
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-9000000000-40032ee3836c93a30f85
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03k9-9000000000-a8f23079616a00ad85d5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01oy-9000000000-be88477298f5d86c5c14
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]-132.99066
predicted
DeepCCS 1.0 (2019)
[M+H]+135.752
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.25237
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thermonuclease
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
  1. 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]
Details2. Listeriolysin 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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