1,4-dithio-alpha-D-glucopyranose
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Identification
- Generic Name
- 1,4-dithio-alpha-D-glucopyranose
- DrugBank Accession Number
- DB01870
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 212.287
Monoisotopic: 212.017700252 - Chemical Formula
- C6H12O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-amylase 2B Not Available Humans - 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 monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Monosaccharides
- Alternative Parents
- Oxanes / Secondary alcohols / Oxacyclic compounds / Alkylthiols / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alkylthiol / Hydrocarbon derivative / Monosaccharide / Organoheterocyclic compound / Organosulfur compound / Oxacycle / Oxane / Primary alcohol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MUOMBPNNVXJUGT-QZABAPFNSA-N
- InChI
- InChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6-/m1/s1
- IUPAC Name
- (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-disulfanyloxane-3,4-diol
- SMILES
- [H][C@@]1(O)[C@@]([H])(O)[C@]([H])(S)[C@@]([H])(CO)O[C@]1([H])S
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445237
- PubChem Substance
- 46506459
- ChemSpider
- 392932
- ZINC
- ZINC000005830079
- PDBe Ligand
- MA1
- PDB Entries
- 1jfh
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 8.09 mg/mL ALOGPS logP -0.41 ALOGPS logP -1 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 8.59 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 69.92 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 48.35 m3·mol-1 Chemaxon Polarizability 20.16 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6918 Blood Brain Barrier + 0.6364 Caco-2 permeable - 0.78 P-glycoprotein substrate Non-substrate 0.698 P-glycoprotein inhibitor I Non-inhibitor 0.9128 P-glycoprotein inhibitor II Non-inhibitor 0.9664 Renal organic cation transporter Non-inhibitor 0.8698 CYP450 2C9 substrate Non-substrate 0.8195 CYP450 2D6 substrate Non-substrate 0.8551 CYP450 3A4 substrate Non-substrate 0.6679 CYP450 1A2 substrate Non-inhibitor 0.8933 CYP450 2C9 inhibitor Non-inhibitor 0.8995 CYP450 2D6 inhibitor Non-inhibitor 0.9202 CYP450 2C19 inhibitor Non-inhibitor 0.8623 CYP450 3A4 inhibitor Non-inhibitor 0.9086 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8488 Ames test AMES toxic 0.5113 Carcinogenicity Non-carcinogens 0.9364 Biodegradation Ready biodegradable 0.6208 Rat acute toxicity 1.5539 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9752 hERG inhibition (predictor II) Non-inhibitor 0.9289
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a7l-6900000000-529e84d33a0f740ecc3e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0960000000-49f2d94489cb0f2c0414 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1690000000-ce6c98d8baaf8f1b904d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01r5-3900000000-03197c3f7a5505c63be9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9820000000-44fffcfec4f2d080ad18 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9400000000-ffabfa7570eb4bc19fca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0536-9200000000-240a2bef334b577005a2 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]- 138.82542 predictedDeepCCS 1.0 (2019) [M+H]+ 141.18045 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.51994 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-amylase 2B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Alpha-amylase activity
- Gene Name
- AMY2B
- Uniprot ID
- P19961
- Uniprot Name
- Alpha-amylase 2B
- Molecular Weight
- 57709.49 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