NAV

1-thio-beta-D-glucopyranose

Identification

Generic Name
1-thio-beta-D-glucopyranose
DrugBank Accession Number
DB03859
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 196.221
Monoisotopic: 196.040544184
Chemical Formula
C6H12O5S
Synonyms
  • 1-thio-b-D-glucose
  • 1-thio-β-D-glucose
  • beta-D-Thioglucose
  • β-D-Glc-SH
  • β-D-Glcp-SH
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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
UEndoglucanase GNot AvailableClostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexoses
Alternative Parents
Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Alkylthiols / Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Alkylthiol / Hexose monosaccharide / Hydrocarbon derivative / Organoheterocyclic compound / Organosulfur compound / Oxacycle / Oxane / Polyol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
thiol, monosaccharide derivative, thiosugar (CHEBI:42896)
Affected organisms
Not Available

Chemical Identifiers

UNII
NG6BJW0OE1
CAS number
7534-35-2
InChI Key
JUSMHIGDXPKSID-DVKNGEFBSA-N
InChI
InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6+/m1/s1
IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-sulfanyloxane-3,4,5-triol
SMILES
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O

References

General References
Not Available
PubChem Compound
444809
PubChem Substance
46508390
ChemSpider
392625
ChEBI
42896
ChEMBL
CHEMBL132376
ZINC
ZINC000003815614
PDBe Ligand
GS1
PDB Entries
1kfg / 3wlp / 4cte / 4fg4 / 5o59 / 6jg1 / 6jgk / 6lbb / 8k5i

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 Solubility62.6 mg/mLALOGPS
logP-1.4ALOGPS
logP-2Chemaxon
logS-0.5ALOGPS
pKa (Strongest Acidic)8.64Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area90.15 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity42.14 m3·mol-1Chemaxon
Polarizability18.29 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6918
Blood Brain Barrier+0.6364
Caco-2 permeable-0.78
P-glycoprotein substrateNon-substrate0.698
P-glycoprotein inhibitor INon-inhibitor0.9128
P-glycoprotein inhibitor IINon-inhibitor0.9664
Renal organic cation transporterNon-inhibitor0.8698
CYP450 2C9 substrateNon-substrate0.8195
CYP450 2D6 substrateNon-substrate0.8551
CYP450 3A4 substrateNon-substrate0.6679
CYP450 1A2 substrateNon-inhibitor0.8933
CYP450 2C9 inhibitorNon-inhibitor0.8995
CYP450 2D6 inhibitorNon-inhibitor0.9202
CYP450 2C19 inhibitorNon-inhibitor0.8623
CYP450 3A4 inhibitorNon-inhibitor0.9086
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8488
Ames testAMES toxic0.5113
CarcinogenicityNon-carcinogens0.9364
BiodegradationReady biodegradable0.6208
Rat acute toxicity1.5539 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9752
hERG inhibition (predictor II)Non-inhibitor0.9289
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-MSsplash10-05di-9600000000-8bbe0b799b38ca6667e3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0900000000-9aabb26de1ca4a3a59e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-4900000000-a4eeb95708fffd99d441
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ti-9700000000-fab05f89409c2ab7e4b5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9300000000-5a16b1ec6fc2c90b7a2d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-9100000000-60da20d98420dfd2316a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-c31018589f53d09b51ed
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]-141.5233
predicted
DeepCCS 1.0 (2019)
[M+H]+143.8992
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.43652
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Endoglucanase G
Kind
Protein
Organism
Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
Pharmacological action
Unknown
General Function
Cellulose binding
Specific Function
The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes: (1) Endoglucanases which cut internal beta-1,4-glucosidic bonds; (2) Exocellobiohydrolases th...
Gene Name
celCCG
Uniprot ID
P37700
Uniprot Name
Endoglucanase G
Molecular Weight
79775.34 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