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2-deoxy-2-fluoro-β-D-galactose

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Overview

Structure
DrugBank ID
DB02228
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
2-deoxy-2-fluoro-β-D-galactose
DrugBank Accession Number
DB02228
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 182.1469
Monoisotopic: 182.059051667
Chemical Formula
C6H11FO5
Synonyms
  • 2-deoxy-2-fluoro-beta-D-galactose
  • 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE
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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
UBeta-galactosidaseNot 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
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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
Oxanes / Secondary alcohols / Hemiacetals / Fluorohydrins / Polyols / Oxacyclic compounds / Primary alcohols / Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Alkyl fluoride / Alkyl halide / Fluorohydrin / Halohydrin / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Organofluoride
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
2-deoxy-2-fluoro-D-galactopyranose (CHEBI:49145)
Affected organisms
Not Available

Chemical Identifiers

UNII
HT1OC0UBM2
CAS number
Not Available
InChI Key
ZCXUVYAZINUVJD-VFUOTHLCSA-N
InChI
InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
IUPAC Name
(2R,3R,4S,5R,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES
[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])F

References

General References
Not Available
PubChem Compound
7191874
PubChem Substance
46505606
ChemSpider
5528419
ChEBI
49145
ZINC
ZINC000004329329
PDBe Ligand
2FG
PDB Entries
1jz2 / 3f5e / 4mol / 4moq / 4mos / 4v44 / 4v45 / 6teq

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
PropertyValueSource
Water Solubility257.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-2Chemaxon
logS0.15ALOGPS
pKa (Strongest Acidic)11.02Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area90.15 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity34.23 m3·mol-1Chemaxon
Polarizability15.64 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05fr-9300000000-9699ae0af2d7fde7ba4d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0900000000-f48e9559f0b1626479be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-3900000000-5fda4ad711886c79d8ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ks-9600000000-c5665ba2bbd9ec428053
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-07w9-9500000000-c0f5b15bed9a1334c543
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btc-9100000000-ab314c94deda9cff77a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03kj-9000000000-944b7f3b0fca4a35ba58
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]-135.19005
predicted
DeepCCS 1.0 (2019)
[M+H]+137.4421
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.90062
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-galactosidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
alkali metal ion binding
Gene Name
lacZ
Uniprot ID
P00722
Uniprot Name
Beta-galactosidase
Molecular Weight
116482.045 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52