Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Thiodigalactoside
- DrugBank Accession Number
- DB04396
- Background
Thiodigalactoside is a solid. This compound belongs to the dihexoses. These are disaccharides containing two hexose carbohydrates. This medication is known to target galectin-1, heat-labile enterotoxin b chain, neurocan core protein, and lactose permease.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Thiodigalactoside (DB04396)
- Weight
- Average: 358.362
Monoisotopic: 358.093367614 - Chemical Formula
- C12H22O10S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UHeat-labile enterotoxin B chain Not Available Escherichia coli ULactose permease Not Available Escherichia coli (strain K12) UNeurocan core protein Not Available Humans UGalectin-1 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Thioglycosides
- Alternative Parents
- Thio-linked disaccharides / Oxanes / Monothioacetals / Secondary alcohols / Sulfenyl compounds / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Disaccharide / Hydrocarbon derivative / Monothioacetal / Organoheterocyclic compound / Organosulfur compound / Oxacycle / Oxane / Polyol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 51555-87-4
- InChI Key
- SYKYBMOFPMXDRQ-ZFDCCPEWSA-N
- InChI
- InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1
- IUPAC Name
- (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}oxane-3,4,5-triol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(S[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 119138
- PubChem Substance
- 46509001
- ChemSpider
- 106443
- BindingDB
- 50077225
- ChEMBL
- CHEMBL52011
- ZINC
- ZINC000013531965
- PDB Entries
- 1a78 / 1lt5 / 1muq / 1pv7 / 3oyw / 4jc1 / 4oaa
Clinical Trials
- Clinical Trials
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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 452.0 mg/mL ALOGPS logP -3 ALOGPS logP -4.4 Chemaxon logS 0.1 ALOGPS pKa (Strongest Acidic) 12.17 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 180.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 74.7 m3·mol-1 Chemaxon Polarizability 32.92 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.7633 Blood Brain Barrier + 0.595 Caco-2 permeable - 0.7913 P-glycoprotein substrate Non-substrate 0.607 P-glycoprotein inhibitor I Non-inhibitor 0.8256 P-glycoprotein inhibitor II Non-inhibitor 0.9501 Renal organic cation transporter Non-inhibitor 0.8033 CYP450 2C9 substrate Non-substrate 0.809 CYP450 2D6 substrate Non-substrate 0.8549 CYP450 3A4 substrate Non-substrate 0.6553 CYP450 1A2 substrate Non-inhibitor 0.8748 CYP450 2C9 inhibitor Non-inhibitor 0.8715 CYP450 2D6 inhibitor Non-inhibitor 0.8968 CYP450 2C19 inhibitor Non-inhibitor 0.7814 CYP450 3A4 inhibitor Non-inhibitor 0.9005 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7478 Ames test Non AMES toxic 0.6586 Carcinogenicity Non-carcinogens 0.9329 Biodegradation Not ready biodegradable 0.9253 Rat acute toxicity 1.6872 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9707 hERG inhibition (predictor II) Non-inhibitor 0.8492
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0kou-9644000000-19159eed0a997a1229ba Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-3501bd3bd4bcf719b14f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-0098000000-fb083e8fd4250b61c373 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-082a-0439000000-e6ff5d9d78156cce4677 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9042000000-755b0af7080ca31f0584 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9782000000-9d1bea7a7007a941e710 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-9240000000-e5b74341ed463ab294f5 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]- 158.06435 predictedDeepCCS 1.0 (2019) [M+H]+ 159.91112 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.92891 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- The biological activity of the toxin is produced by the A chain, which activates intracellular adenyl cyclase.
- Specific Function
- toxin activity
- Gene Name
- eltB
- Uniprot ID
- P32890
- Uniprot Name
- Heat-labile enterotoxin B chain
- Molecular Weight
- 14133.255 Da
References
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Responsible for transport of beta-galactosides into the cell, with the concomitant import of a proton (symport system). Can transport lactose, melibiose, the synthetic disaccharide lactulose or the analog methyl-1-thio-beta,D-galactopyranoside (TMG), but not sucrose or fructose (PubMed:18177889, PubMed:1848449, PubMed:22106930, PubMed:7000781, PubMed:7028742). The substrate specificity is directed toward the galactopyranosyl moiety of the substrate (PubMed:22106930).
- Specific Function
- carbohydrate
- Gene Name
- lacY
- Uniprot ID
- P02920
- Uniprot Name
- Lactose permease
- Molecular Weight
- 46502.76 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- May modulate neuronal adhesion and neurite growth during development by binding to neural cell adhesion molecules (NG-CAM and N-CAM). Chondroitin sulfate proteoglycan; binds to hyaluronic acid
- Specific Function
- calcium ion binding
- Gene Name
- NCAN
- Uniprot ID
- O14594
- Uniprot Name
- Neurocan core protein
- Molecular Weight
- 143092.14 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Lectin that binds beta-galactoside and a wide array of complex carbohydrates. Plays a role in regulating apoptosis, cell proliferation and cell differentiation. Inhibits CD45 protein phosphatase activity and therefore the dephosphorylation of Lyn kinase. Strong inducer of T-cell apoptosis. Plays a negative role in Th17 cell differentiation via activation of the receptor CD69 (PubMed:24752896)
- Specific Function
- lactose binding
- Gene Name
- LGALS1
- Uniprot ID
- P09382
- Uniprot Name
- Galectin-1
- Molecular Weight
- 14715.57 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