NAV

4,6-dideoxy-4-amino-beta-D-glucopyranoside

Identification

Generic Name
4,6-dideoxy-4-amino-beta-D-glucopyranoside
DrugBank Accession Number
DB02469
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 163.1717
Monoisotopic: 163.084457909
Chemical Formula
C6H13NO4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclomaltodextrin glucanotransferaseNot AvailableBacillus circulans
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
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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
Aminosaccharides / Oxanes / Secondary alcohols / Hemiacetals / 1,2-diols / 1,2-aminoalcohols / Oxacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino saccharide / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Organic nitrogen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RJKBJEZZABBYBA-VFUOTHLCSA-N
InChI
InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-5-amino-6-methyloxane-2,3,4-triol
SMILES
[H][C@]1(C)O[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])N

References

General References
Not Available
PubChem Compound
447845
PubChem Substance
46507559
ChemSpider
394823
PDBe Ligand
DAG
PDB Entries
1pik / 2l65 / 2pik / 6cgt

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 Solubility722.0 mg/mLALOGPS
logP-2.1ALOGPS
logP-2Chemaxon
logS0.65ALOGPS
pKa (Strongest Acidic)11.32Chemaxon
pKa (Strongest Basic)8.56Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area95.94 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity36.04 m3·mol-1Chemaxon
Polarizability15.83 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6946
Blood Brain Barrier-0.9648
Caco-2 permeable-0.7559
P-glycoprotein substrateNon-substrate0.7411
P-glycoprotein inhibitor INon-inhibitor0.9554
P-glycoprotein inhibitor IINon-inhibitor0.9886
Renal organic cation transporterNon-inhibitor0.9583
CYP450 2C9 substrateNon-substrate0.7896
CYP450 2D6 substrateNon-substrate0.8496
CYP450 3A4 substrateNon-substrate0.7264
CYP450 1A2 substrateNon-inhibitor0.9334
CYP450 2C9 inhibitorNon-inhibitor0.9408
CYP450 2D6 inhibitorNon-inhibitor0.9518
CYP450 2C19 inhibitorNon-inhibitor0.8717
CYP450 3A4 inhibitorNon-inhibitor0.9163
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9624
Ames testNon AMES toxic0.8219
CarcinogenicityNon-carcinogens0.9423
BiodegradationReady biodegradable0.5514
Rat acute toxicity1.4649 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9715
hERG inhibition (predictor II)Non-inhibitor0.9785
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-MSsplash10-0a71-9200000000-fb3942b5da9e6ecb5ceb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0900000000-dcd055a52797b12ebd6c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03k9-8900000000-00caab2254d1836c97aa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bta-9800000000-fef9d677dbd01f5edb6f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-9100000000-6a26e387db359d7a9d46
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-5a3de07d964cb7ca84eb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-6dad41f2b003a3c8d215
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-135.04366
predicted
DeepCCS 1.0 (2019)
[M+H]+137.22757
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.15636
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cyclomaltodextrin glucanotransferase
Kind
Protein
Organism
Bacillus circulans
Pharmacological action
Unknown
General Function
Starch binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P30920
Uniprot Name
Cyclomaltodextrin glucanotransferase
Molecular Weight
78046.265 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17