N-beta-D-glucopyranosylacetamide
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Identification
- Generic Name
- N-beta-D-glucopyranosylacetamide
- DrugBank Accession Number
- DB02320
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 221.2078
Monoisotopic: 221.089937217 - Chemical Formula
- C8H15NO6
- Synonyms
- 1-N-acetyl-beta-D-glucosamine
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, muscle form Not Available Humans UGlycogen phosphorylase, liver 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 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 / Acetamides / Secondary carboxylic acid amides / Secondary alcohols / Polyols / Oxacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Acetamide / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hexose monosaccharide / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide show 9 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 6983-36-4
- InChI Key
- IBONACLSSOLHFU-JAJWTYFOSA-N
- InChI
- InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
- IUPAC Name
- N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
- SMILES
- [H]N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1em6 / 1exv / 1fc0 / 1l5q / 1l5r / 1l5s / 1l7x / 1ww2 / 1xoi / 2prj … show 9 more
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 255.0 mg/mL ALOGPS logP -2.6 ALOGPS logP -3.2 Chemaxon logS 0.06 ALOGPS pKa (Strongest Acidic) 11.47 Chemaxon pKa (Strongest Basic) -2.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 119.25 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 47.02 m3·mol-1 Chemaxon Polarizability 21 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 + 0.5205 Blood Brain Barrier - 0.8164 Caco-2 permeable - 0.792 P-glycoprotein substrate Non-substrate 0.719 P-glycoprotein inhibitor I Non-inhibitor 0.8676 P-glycoprotein inhibitor II Non-inhibitor 0.9359 Renal organic cation transporter Non-inhibitor 0.9486 CYP450 2C9 substrate Non-substrate 0.712 CYP450 2D6 substrate Non-substrate 0.8216 CYP450 3A4 substrate Non-substrate 0.5746 CYP450 1A2 substrate Non-inhibitor 0.9571 CYP450 2C9 inhibitor Non-inhibitor 0.9421 CYP450 2D6 inhibitor Non-inhibitor 0.9659 CYP450 2C19 inhibitor Non-inhibitor 0.9371 CYP450 3A4 inhibitor Non-inhibitor 0.9816 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9571 Ames test AMES toxic 0.5251 Carcinogenicity Non-carcinogens 0.968 Biodegradation Ready biodegradable 0.8229 Rat acute toxicity 1.4876 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9856 hERG inhibition (predictor II) Non-inhibitor 0.9614
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0zmi-9620000000-8e08961bb8678e017185 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0690000000-a3356f20341f49dd5406 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-2940000000-0ad72315ca1868d20a49 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gvo-5930000000-fc164134fd6b8b464f11 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-9410000000-a2294792c182f0ddf411 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-9400000000-2fd43e7c19dd52dba832 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0536-9200000000-4bdfff3b76304b6fa6df 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]- 149.03839 predictedDeepCCS 1.0 (2019) [M+H]+ 151.26433 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.24953 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, muscle form
- 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
- 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]
2. DetailsGlycogen phosphorylase, liver form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Vitamin 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
- PYGL
- Uniprot ID
- P06737
- Uniprot Name
- Glycogen phosphorylase, liver form
- Molecular Weight
- 97147.82 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15