Identification
- Generic Name
- 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole
- DrugBank Accession Number
- DB03250
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Benzothiazole (DB03250)
- Weight
- Average: 311.353
Monoisotopic: 311.082743349 - Chemical Formula
- C14H17NO5S
- 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 UGlycogen phosphorylase, muscle form 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 2-pyranosylbenzothiazoles. These are nucleoside and nucleotide analogs with a structure that consists of a benzothiazole base which is N-substituted at the 2-position with a pyranose moiety. Nucleotide analogues contain a phosphate group linked to the C5 carbon atom of the pyranose.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Nucleoside and nucleotide analogues
- Sub Class
- 2-pyranosylbenzothiazoles
- Direct Parent
- 2-pyranosylbenzothiazoles
- Alternative Parents
- C-glycosyl compounds / Benzothiazoles / Benzenoids / Oxanes / Monosaccharides / Thiazoles / Heteroaromatic compounds / Secondary alcohols / Azacyclic compounds / Polyols show 6 more
- Substituents
- 1,3-benzothiazole / 2-pyranosylbenzothiazole / Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / C-glycosyl compound / Dialkyl ether / Ether show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WGJFWQVWYRZPEP-KABOQKQYSA-N
- InChI
- InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1
- IUPAC Name
- (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)oxane-3,4,5-triol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(C2=NC3=CC(C)=CC=C3S2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 22298966
- PubChem Substance
- 46505292
- ChemSpider
- 20059592
- ZINC
- ZINC000038378861
- PDBe Ligand
- TH1
- PDB Entries
- 1xl1
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 1.39 mg/mL ALOGPS logP -0.08 ALOGPS logP 0.095 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 12.46 Chemaxon pKa (Strongest Basic) 1.64 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 103.04 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 74.69 m3·mol-1 Chemaxon Polarizability 30.83 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9565 Blood Brain Barrier - 0.5794 Caco-2 permeable - 0.729 P-glycoprotein substrate Non-substrate 0.5724 P-glycoprotein inhibitor I Non-inhibitor 0.9324 P-glycoprotein inhibitor II Non-inhibitor 0.9845 Renal organic cation transporter Non-inhibitor 0.8777 CYP450 2C9 substrate Non-substrate 0.7196 CYP450 2D6 substrate Non-substrate 0.7853 CYP450 3A4 substrate Non-substrate 0.5416 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.6884 CYP450 2D6 inhibitor Non-inhibitor 0.9021 CYP450 2C19 inhibitor Non-inhibitor 0.6037 CYP450 3A4 inhibitor Non-inhibitor 0.8848 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5485 Ames test AMES toxic 0.5186 Carcinogenicity Non-carcinogens 0.9459 Biodegradation Not ready biodegradable 0.9445 Rat acute toxicity 2.3520 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9836 hERG inhibition (predictor II) Non-inhibitor 0.8288
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 Da
References
- 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