Identification
- Generic Name
- 1-Deoxy-1-acetylamino-beta-D-gluco-2-heptulopyranosonamide
- DrugBank Accession Number
- DB04544
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-Deoxy-1-acetylamino-beta-D-gluco-2-heptulopyranosonamide (DB04544)
- Weight
- Average: 264.2325
Monoisotopic: 264.095750876 - Chemical Formula
- C9H16N2O7
- 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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Hexoses / C-glycosyl compounds / Aminosaccharides / Pyrans / Oxanes / Acetamides / Secondary carboxylic acid amides / Secondary alcohols / Primary carboxylic acid amides / Polyols show 7 more
- Substituents
- Acetamide / Alcohol / Aliphatic heteromonocyclic compound / Amino saccharide / C-glycosyl compound / Carbonyl group / Carboxamide group / Glycosyl compound / Hexose monosaccharide / Hydrocarbon derivative show 17 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BUPVODXECQDZQR-YCOWOFQRSA-N
- InChI
- InChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9+/m1/s1
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
- SMILES
- [H]N([H])C(=O)[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N([H])C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445723
- PubChem Substance
- 46509200
- ChemSpider
- 393278
- BindingDB
- 50306563
- ChEMBL
- CHEMBL592878
- ZINC
- ZINC000005884195
- PDBe Ligand
- CR6
- PDB Entries
- 1fu8 / 1p4h
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 138.0 mg/mL ALOGPS logP -2.6 ALOGPS logP -4 Chemaxon logS -0.28 ALOGPS pKa (Strongest Acidic) 10.98 Chemaxon pKa (Strongest Basic) -2.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 162.34 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 55.19 m3·mol-1 Chemaxon Polarizability 23.94 Å3 Chemaxon Number of Rings 1 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 - 0.9073 Blood Brain Barrier - 0.9052 Caco-2 permeable - 0.8196 P-glycoprotein substrate Non-substrate 0.5549 P-glycoprotein inhibitor I Non-inhibitor 0.9057 P-glycoprotein inhibitor II Non-inhibitor 0.9777 Renal organic cation transporter Non-inhibitor 0.9629 CYP450 2C9 substrate Non-substrate 0.8017 CYP450 2D6 substrate Non-substrate 0.8378 CYP450 3A4 substrate Non-substrate 0.638 CYP450 1A2 substrate Non-inhibitor 0.9661 CYP450 2C9 inhibitor Non-inhibitor 0.9491 CYP450 2D6 inhibitor Non-inhibitor 0.9673 CYP450 2C19 inhibitor Non-inhibitor 0.9387 CYP450 3A4 inhibitor Non-inhibitor 0.9794 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9858 Ames test Non AMES toxic 0.5464 Carcinogenicity Non-carcinogens 0.9484 Biodegradation Not ready biodegradable 0.8055 Rat acute toxicity 1.7395 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9967 hERG inhibition (predictor II) Non-inhibitor 0.9659
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
- 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