Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside
Star0
Identification
- Generic Name
- Methyl(6s)-1-Thio-L-Manno-Hexodialdo-6,2-Pyranoside
- DrugBank Accession Number
- DB04508
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 208.232
Monoisotopic: 208.040544184 - Chemical Formula
- C7H12O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHemagglutinin-neuraminidase Not Available NDV - 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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- O-glycosyl compounds
- Alternative Parents
- Oxanes / Monosaccharides / Secondary alcohols / Thioaldehydes / Polyols / Oxacyclic compounds / Acetals / Hydrocarbon derivatives
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Hydrocarbon derivative / Monosaccharide / O-glycosyl compound / Organoheterocyclic compound / Organosulfur compound / Oxacycle / Oxane
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RAZJTJNGLFDKPL-VOQCIKJUSA-N
- InChI
- InChI=1S/C7H12O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h2-10H,1H3/t3-,4+,5+,6-,7-/m1/s1
- IUPAC Name
- (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carbothialdehyde
- SMILES
- [H][C@@]1(O)[C@@]([H])(O)[C@]([H])(OC)O[C@]([H])(C=S)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289570
- PubChem Substance
- 46509002
- ChemSpider
- 4451507
- ZINC
- ZINC000033821554
- PDBe Ligand
- WIA
- PDB Entries
- 1usr / 1usx
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 21.6 mg/mL ALOGPS logP -0.56 ALOGPS logP -0.8 Chemaxon logS -0.98 ALOGPS pKa (Strongest Acidic) 12.21 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 79.15 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 47.67 m3·mol-1 Chemaxon Polarizability 19.31 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 - 0.591 Blood Brain Barrier - 0.5582 Caco-2 permeable - 0.5477 P-glycoprotein substrate Non-substrate 0.6601 P-glycoprotein inhibitor I Non-inhibitor 0.8617 P-glycoprotein inhibitor II Non-inhibitor 0.9747 Renal organic cation transporter Non-inhibitor 0.9313 CYP450 2C9 substrate Non-substrate 0.8063 CYP450 2D6 substrate Non-substrate 0.8771 CYP450 3A4 substrate Non-substrate 0.6879 CYP450 1A2 substrate Non-inhibitor 0.8781 CYP450 2C9 inhibitor Non-inhibitor 0.9382 CYP450 2D6 inhibitor Non-inhibitor 0.9463 CYP450 2C19 inhibitor Non-inhibitor 0.8929 CYP450 3A4 inhibitor Non-inhibitor 0.9178 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8838 Ames test Non AMES toxic 0.6958 Carcinogenicity Non-carcinogens 0.9301 Biodegradation Not ready biodegradable 0.9566 Rat acute toxicity 1.9039 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9679 hERG inhibition (predictor II) Non-inhibitor 0.953
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4l-9700000000-67b5b085fca57d5919eb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0290000000-f86acd5edf780aa4e957 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0490000000-26aa586b3dfa2f936320 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-5910000000-d61491f291478d08eb67 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9620000000-865058c23fb90ba12928 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002r-9100000000-9b48f9663136ff859e78 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9300000000-acb8682725c6e9dcdf44 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]- 139.77588 predictedDeepCCS 1.0 (2019) [M+H]+ 142.17143 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.18016 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsHemagglutinin-neuraminidase
- Kind
- Protein
- Organism
- NDV
- Pharmacological action
- Unknown
- General Function
- Exo-alpha-(2->8)-sialidase activity
- Specific Function
- Attaches the virus to sialic acid-containing cell receptors and thereby initiating infection. Binding of HN protein to the receptor induces a conformational change that allows the F protein to trig...
- Gene Name
- HN
- Uniprot ID
- P32884
- Uniprot Name
- Hemagglutinin-neuraminidase
- Molecular Weight
- 63141.66 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52