1-Deoxy-1-acetylamino-beta-D-gluco-2-heptulopyranosonamide

Identification

Name
1-Deoxy-1-acetylamino-beta-D-gluco-2-heptulopyranosonamide
Accession Number
DB04544
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 264.2325
Monoisotopic: 264.095750876
Chemical Formula
C9H16N2O7
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, muscle formNot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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
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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

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

References

General References
Not Available
PubChem Compound
445723
PubChem Substance
46509200
ChemSpider
393278
BindingDB
50306563
ChEMBL
CHEMBL592878
ZINC
ZINC000005884195
PDBe Ligand
CR6
PDB Entries
1fu8 / 1p4h

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility138.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-4ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)10.98ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area162.34 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.19 m3·mol-1ChemAxon
Polarizability23.94 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9073
Blood Brain Barrier-0.9052
Caco-2 permeable-0.8196
P-glycoprotein substrateNon-substrate0.5549
P-glycoprotein inhibitor INon-inhibitor0.9057
P-glycoprotein inhibitor IINon-inhibitor0.9777
Renal organic cation transporterNon-inhibitor0.9629
CYP450 2C9 substrateNon-substrate0.8017
CYP450 2D6 substrateNon-substrate0.8378
CYP450 3A4 substrateNon-substrate0.638
CYP450 1A2 substrateNon-inhibitor0.9661
CYP450 2C9 inhibitorNon-inhibitor0.9491
CYP450 2D6 inhibitorNon-inhibitor0.9673
CYP450 2C19 inhibitorNon-inhibitor0.9387
CYP450 3A4 inhibitorNon-inhibitor0.9794
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9858
Ames testNon AMES toxic0.5464
CarcinogenicityNon-carcinogens0.9484
BiodegradationNot ready biodegradable0.8055
Rat acute toxicity1.7395 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9967
hERG inhibition (predictor II)Non-inhibitor0.9659
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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