1-Deoxy-1-methoxycarbamido-beta-D-gluco-2-heptulopyranosonamide
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Identification
- Generic Name
- 1-Deoxy-1-methoxycarbamido-beta-D-gluco-2-heptulopyranosonamide
- DrugBank Accession Number
- DB04013
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 280.2319
Monoisotopic: 280.090665498 - Chemical Formula
- C9H16N2O8
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 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 / Alpha amino acids and derivatives / Aminosaccharides / Pyrans / Oxanes / Methylcarbamates / Secondary alcohols / Primary carboxylic acid amides / Organic carbonic acids and derivatives / Polyols show 7 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Amino saccharide / C-glycosyl compound / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 16 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
- ZQTAMPRAONLFQI-FMTWGGRWSA-N
- InChI
- InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1
- IUPAC Name
- methyl N-[(2S,3R,4S,5S,6R)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
- SMILES
- [H]N([H])C(=O)[C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N([H])C(=O)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444456
- PubChem Substance
- 46507579
- ChemSpider
- 392386
- BindingDB
- 50057731
- ChEMBL
- CHEMBL133097
- ZINC
- ZINC000004134471
- PDBe Ligand
- CRA
- PDB Entries
- 1b4d / 1fs4
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 Water Solubility 129.0 mg/mL ALOGPS logP -2.4 ALOGPS logP -3.4 Chemaxon logS -0.34 ALOGPS pKa (Strongest Acidic) 11.95 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 171.57 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 56.81 m3·mol-1 Chemaxon Polarizability 24.81 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 - 0.9521 Blood Brain Barrier - 0.9374 Caco-2 permeable - 0.7707 P-glycoprotein substrate Non-substrate 0.5676 P-glycoprotein inhibitor I Non-inhibitor 0.8137 P-glycoprotein inhibitor II Non-inhibitor 0.8916 Renal organic cation transporter Non-inhibitor 0.9637 CYP450 2C9 substrate Non-substrate 0.8008 CYP450 2D6 substrate Non-substrate 0.8456 CYP450 3A4 substrate Non-substrate 0.5998 CYP450 1A2 substrate Non-inhibitor 0.9013 CYP450 2C9 inhibitor Non-inhibitor 0.9218 CYP450 2D6 inhibitor Non-inhibitor 0.9332 CYP450 2C19 inhibitor Non-inhibitor 0.8992 CYP450 3A4 inhibitor Non-inhibitor 0.9668 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9794 Ames test Non AMES toxic 0.5617 Carcinogenicity Non-carcinogens 0.9672 Biodegradation Not ready biodegradable 0.7868 Rat acute toxicity 2.0730 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9943 hERG inhibition (predictor II) Non-inhibitor 0.9482
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01p6-9240000000-532bb1313faf092673f0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0089-0190000000-2e9a522286b823ec3c53 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0190000000-cda2930abe2fc6d2858f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0231-1490000000-c69b4c4d57f33027a8c9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00tb-2940000000-5d5cecd1cbd6e1fdefbd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kai-1930000000-a8e0fefb4ca030ec2126 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-8930000000-a2e0decd00544bcd2804 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]- 152.92719 predictedDeepCCS 1.0 (2019) [M+H]+ 155.76851 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.45967 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen phosphorylase, muscle form
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52