alpha-D-glucopyranosyl-2-carboxylic acid amide
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- alpha-D-glucopyranosyl-2-carboxylic acid amide
- DrugBank Accession Number
- DB02720
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 207.1812
Monoisotopic: 207.074287153 - Chemical Formula
- C7H13NO6
- 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 AGlycogen phosphorylase, muscle form inhibitorHumans - 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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glycosyl compounds
- Alternative Parents
- Hexoses / Pyrans / Oxanes / Secondary alcohols / Primary carboxylic acid amides / Polyols / Oxacyclic compounds / Dialkyl ethers / Primary alcohols / Organopnictogen compounds show 4 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / C-glycosyl compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether / Hexose monosaccharide / Hydrocarbon derivative show 13 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 58825-13-1
- InChI Key
- UKWLGCFJAVEFPE-DVKNGEFBSA-N
- InChI
- InChI=1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6+/m1/s1
- IUPAC Name
- (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
- SMILES
- [H]N([H])C(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1gg8
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 386.0 mg/mL ALOGPS logP -3 ALOGPS logP -3.7 Chemaxon logS 0.27 ALOGPS pKa (Strongest Acidic) 12.52 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 133.24 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 42.55 m3·mol-1 Chemaxon Polarizability 18.58 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 + 0.5738 Blood Brain Barrier - 0.668 Caco-2 permeable - 0.8109 P-glycoprotein substrate Non-substrate 0.7606 P-glycoprotein inhibitor I Non-inhibitor 0.9135 P-glycoprotein inhibitor II Non-inhibitor 0.9573 Renal organic cation transporter Non-inhibitor 0.9362 CYP450 2C9 substrate Non-substrate 0.846 CYP450 2D6 substrate Non-substrate 0.821 CYP450 3A4 substrate Non-substrate 0.6431 CYP450 1A2 substrate Non-inhibitor 0.943 CYP450 2C9 inhibitor Non-inhibitor 0.9524 CYP450 2D6 inhibitor Non-inhibitor 0.9559 CYP450 2C19 inhibitor Non-inhibitor 0.9317 CYP450 3A4 inhibitor Non-inhibitor 0.9771 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9787 Ames test Non AMES toxic 0.5547 Carcinogenicity Non-carcinogens 0.9691 Biodegradation Ready biodegradable 0.6801 Rat acute toxicity 1.6241 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9938 hERG inhibition (predictor II) Non-inhibitor 0.964
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052f-9800000000-f6eb74b4f6cb724e33f7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2290000000-460be687882fe3d6c8ea Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0290000000-952a2c0fa342318f3a74 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000l-4900000000-826f93769439707f918f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9310000000-be007b2c17ea179128da Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05w1-9500000000-b3c2a50d0f17e511d65e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-f731485854e2adf75df8 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]- 140.04799 predictedDeepCCS 1.0 (2019) [M+H]+ 142.44354 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.98834 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. DetailsGlycogen phosphorylase, muscle form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Allosteric enzyme that catalyzes the rate-limiting step in glycogen catabolism, the phosphorolytic cleavage of glycogen to produce glucose-1-phosphate, and plays a central role in maintaining cellular and organismal glucose homeostasis
- Specific Function
- glycogen phosphorylase activity
- 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22