3-Deoxy-D-Glucosamine
Star0
Identification
- Generic Name
- 3-Deoxy-D-Glucosamine
- DrugBank Accession Number
- DB02700
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 163.1717
Monoisotopic: 163.084457909 - Chemical Formula
- C6H13NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFerrichrome-iron receptor Not Available Escherichia 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
- 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
- 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
Clinical Trials
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 849.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -2.3 Chemaxon logS 0.72 ALOGPS pKa (Strongest Acidic) 11.84 Chemaxon pKa (Strongest Basic) 8.74 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 95.94 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 36.48 m3·mol-1 Chemaxon Polarizability 15.94 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 - 0.7944 Blood Brain Barrier - 0.9573 Caco-2 permeable - 0.8136 P-glycoprotein substrate Non-substrate 0.6436 P-glycoprotein inhibitor I Non-inhibitor 0.9564 P-glycoprotein inhibitor II Non-inhibitor 0.9801 Renal organic cation transporter Non-inhibitor 0.9171 CYP450 2C9 substrate Non-substrate 0.836 CYP450 2D6 substrate Non-substrate 0.8431 CYP450 3A4 substrate Non-substrate 0.6842 CYP450 1A2 substrate Non-inhibitor 0.9532 CYP450 2C9 inhibitor Non-inhibitor 0.9507 CYP450 2D6 inhibitor Non-inhibitor 0.9375 CYP450 2C19 inhibitor Non-inhibitor 0.9383 CYP450 3A4 inhibitor Non-inhibitor 0.9793 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.986 Ames test Non AMES toxic 0.7775 Carcinogenicity Non-carcinogens 0.9672 Biodegradation Ready biodegradable 0.8156 Rat acute toxicity 1.4910 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9542 hERG inhibition (predictor II) Non-inhibitor 0.9578
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00gl-9100000000-ed28657bdd9001586ae8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-65f750750f19d6ee080d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-42f743ea7519fbd8ccb9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01t9-1900000000-51da7d82931c12ca2ed0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01qc-2900000000-24be0aba99c75ce8fba7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-c875a7ef8b9669a797fc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9200000000-fef39f4e403fe056e566 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]- 132.88078 predictedDeepCCS 1.0 (2019) [M+H]+ 135.27635 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.18889 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsFerrichrome-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
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45