1-deoxy-1-methoxycarbamido-beta-D-glucopyranose
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Identification
- Generic Name
- 1-deoxy-1-methoxycarbamido-beta-D-glucopyranose
- DrugBank Accession Number
- DB03657
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 237.2072
Monoisotopic: 237.084851839 - Chemical Formula
- C8H15NO7
- Synonyms
- N-(Methoxycarbonyl)-β-D-glucopyranosylamine
Pharmacology
- Indication
Not Available
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- 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 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 / Methylcarbamates / Secondary alcohols / Organic carbonic acids and derivatives / Polyols / Oxacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Hexose monosaccharide / Hydrocarbon derivative / Methylcarbamate / Organic nitrogen compound / Organic oxide show 8 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 188679-87-0
- InChI Key
- IZZJOGWXTFEDLL-XUUWZHRGSA-N
- InChI
- InChI=1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m1/s1
- IUPAC Name
- methyl N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
- SMILES
- COC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445722
- PubChem Substance
- 46508139
- ChemSpider
- 393277
- BindingDB
- 50363873
- ChEMBL
- CHEMBL134529
- ZINC
- ZINC000004134468
- PDBe Ligand
- CR1
- PDB Entries
- 1fu7
Clinical Trials
- Clinical Trials
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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 logP -2.6 Chemaxon pKa (Strongest Acidic) 12.22 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 128.48 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.65 m3·mol-1 Chemaxon Polarizability 21.99 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 - 0.6575 Blood Brain Barrier - 0.8659 Caco-2 permeable - 0.7408 P-glycoprotein substrate Non-substrate 0.7297 P-glycoprotein inhibitor I Non-inhibitor 0.7506 P-glycoprotein inhibitor II Non-inhibitor 0.7185 Renal organic cation transporter Non-inhibitor 0.9489 CYP450 2C9 substrate Non-substrate 0.7104 CYP450 2D6 substrate Non-substrate 0.8301 CYP450 3A4 substrate Non-substrate 0.5345 CYP450 1A2 substrate Non-inhibitor 0.8753 CYP450 2C9 inhibitor Non-inhibitor 0.9224 CYP450 2D6 inhibitor Non-inhibitor 0.9276 CYP450 2C19 inhibitor Non-inhibitor 0.9007 CYP450 3A4 inhibitor Non-inhibitor 0.9605 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9374 Ames test Non AMES toxic 0.5916 Carcinogenicity Non-carcinogens 0.9788 Biodegradation Ready biodegradable 0.8376 Rat acute toxicity 1.8952 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9751 hERG inhibition (predictor II) Non-inhibitor 0.9428
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ab9-9540000000-4650aab81cc2478a20f3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01p9-0980000000-a7415200ce55574d15ec Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-5900000000-585ae985a8f5b55fb6a5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-35ffd09b694eb3a0a64b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01x9-2930000000-9f0ccd540a9982030996 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-9200000000-568d6c64c263b31a5a21 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01bi-6900000000-4055977ccb5224713cfb 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]- 148.66519 predictedDeepCCS 1.0 (2019) [M+H]+ 150.8968 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.77803 predictedDeepCCS 1.0 (2019)
Targets
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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