NAV

3-Deoxy-D-Glucosamine

Identification

Generic Name
3-Deoxy-D-Glucosamine
DrugBank Accession Number
DB02700
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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFerrichrome-iron receptorNot AvailableEscherichia coli (strain K12)
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 / Oxacyclic compounds / Primary alcohols / Monoalkylamines / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino saccharide / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Organic nitrogen compound / Organoheterocyclic compound / Organonitrogen 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
SNDZDGQLFKEBLF-MOJAZDJTSA-N
InChI
InChI=1S/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5-,6+/m1/s1
IUPAC Name
(2S,3R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,5-diol
SMILES
[H][C@@]1(N)C[C@]([H])(O)[C@@]([H])(CO)O[C@]1([H])O

References

General References
Not Available
PubChem Compound
5288374
PubChem Substance
46506351
ChemSpider
4450567
PDBe Ligand
GCN
PDB Entries
1fi1 / 1qff / 1qfg / 1qjq / 1qkc / 2grx

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 Solubility849.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.3Chemaxon
logS0.72ALOGPS
pKa (Strongest Acidic)11.84Chemaxon
pKa (Strongest Basic)8.74Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area95.94 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity36.48 m3·mol-1Chemaxon
Polarizability15.94 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7944
Blood Brain Barrier-0.9573
Caco-2 permeable-0.8136
P-glycoprotein substrateNon-substrate0.6436
P-glycoprotein inhibitor INon-inhibitor0.9564
P-glycoprotein inhibitor IINon-inhibitor0.9801
Renal organic cation transporterNon-inhibitor0.9171
CYP450 2C9 substrateNon-substrate0.836
CYP450 2D6 substrateNon-substrate0.8431
CYP450 3A4 substrateNon-substrate0.6842
CYP450 1A2 substrateNon-inhibitor0.9532
CYP450 2C9 inhibitorNon-inhibitor0.9507
CYP450 2D6 inhibitorNon-inhibitor0.9375
CYP450 2C19 inhibitorNon-inhibitor0.9383
CYP450 3A4 inhibitorNon-inhibitor0.9793
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.986
Ames testNon AMES toxic0.7775
CarcinogenicityNon-carcinogens0.9672
BiodegradationReady biodegradable0.8156
Rat acute toxicity1.4910 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9542
hERG inhibition (predictor II)Non-inhibitor0.9578
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-MSsplash10-00gl-9100000000-ed28657bdd9001586ae8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-65f750750f19d6ee080d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-42f743ea7519fbd8ccb9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-1900000000-51da7d82931c12ca2ed0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01qc-2900000000-24be0aba99c75ce8fba7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-c875a7ef8b9669a797fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9200000000-fef39f4e403fe056e566
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]-132.88078
predicted
DeepCCS 1.0 (2019)
[M+H]+135.27635
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.18889
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ferrichrome-iron receptor
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Virion binding
Specific Function
This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
Gene Name
fhuA
Uniprot ID
P06971
Uniprot Name
Ferrichrome-iron receptor
Molecular Weight
82181.75 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 August 01, 2020 13:45