NAV

(4R,5R)-1,2-dithiane-4,5-diol

Identification

Generic Name
(4R,5R)-1,2-dithiane-4,5-diol
DrugBank Accession Number
DB01822
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 152.235
Monoisotopic: 151.99657088
Chemical Formula
C4H8O2S2
Synonyms
  • D-4,5-Dihydroxy-1,2-dithiane
  • Dithiane Diol
External IDs
  • 51621-02-4
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPenicillin acylaseNot AvailableLysinibacillus sphaericus
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
PathwayCategory
Vitamin K MetabolismMetabolic
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 dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Dithianes
Sub Class
Not Available
Direct Parent
Dithianes
Alternative Parents
Secondary alcohols / Organic disulfides / 1,2-diols / Hydrocarbon derivatives
Substituents
1,2-diol / 1,2-dithiane / Alcohol / Aliphatic heteromonocyclic compound / Hydrocarbon derivative / Organic disulfide / Organic oxygen compound / Organooxygen compound / Secondary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
trans-1,2-dithiane-4,5-diol (CHEBI:42147)
Affected organisms
Not Available

Chemical Identifiers

UNII
3OED5PX4AN
CAS number
16096-98-3
InChI Key
YPGMOWHXEQDBBV-IMJSIDKUSA-N
InChI
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1
IUPAC Name
(4R,5R)-1,2-dithiane-4,5-diol
SMILES
O[C@H]1CSSC[C@@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0059664
KEGG Compound
C01119
PubChem Compound
439407
PubChem Substance
46505428
ChemSpider
388524
ChEBI
42147
ZINC
ZINC000004095547
PDBe Ligand
DTD
PDB Entries
1e42 / 1qtn / 1w80 / 2c2z / 2c97 / 2izx / 2pva / 2vj0 / 2x9n / 3gvo …
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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 Solubility70.5 mg/mLALOGPS
logP-0.44ALOGPS
logP-0.59Chemaxon
logS-0.33ALOGPS
pKa (Strongest Acidic)13.48Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity37.27 m3·mol-1Chemaxon
Polarizability14.18 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9200000000-54e6035f9875a201a7d1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1900000000-8f4d5afc7051fbbe2c65
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-5900000000-91038c9d6b15f5ed14be
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-054k-9300000000-0804c4b507d40f37b1d2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-022c-9000000000-dff9f214644d7e8f350b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-43873f2c330d4bb80f06
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-364a24a079a5e91879ee
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]-122.8001743
predicted
DarkChem Lite v0.1.0
[M-H]-129.44011
predicted
DeepCCS 1.0 (2019)
[M+H]+123.2798743
predicted
DarkChem Lite v0.1.0
[M+H]+131.44984
predicted
DeepCCS 1.0 (2019)
[M+Na]+122.9707743
predicted
DarkChem Lite v0.1.0
[M+Na]+139.43849
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Penicillin acylase
Kind
Protein
Organism
Lysinibacillus sphaericus
Pharmacological action
Unknown
General Function
Penicillin amidase activity
Specific Function
The enzyme catalyzes the conversion of penicillin to 6-aminopenicillanate The precursor, furthermore, acts as a self-processing peptidase that cleaves off the propeptide. All peptidase activity is ...
Gene Name
Not Available
Uniprot ID
P12256
Uniprot Name
Penicillin acylase
Molecular Weight
37457.375 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52