2-deoxy-2-fluoro-β-D-galactose

Identification

Generic Name

2-deoxy-2-fluoro-β-D-galactose

DrugBank Accession Number

DB02228

Background

Not Available

类型

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

Pharmacology

Indication

Not Available

Reduce drug development failure rates

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Contraindications & Blackbox Warnings

Avoid life-threatening adverse drug events

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Pharmacodynamics

Not Available

Mechanism of action

Target	Actions	Organism
UBeta-galactosidase	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

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Toxicity

Not Available

Pathways

Not Available

Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">

Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">: 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 byClassyfire

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/二级醇/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

External Links

PubChem Compound: 7191874
PubChem Substance: 46505606
ChemSpider: 5528419
ChEBI: 49145
ZINC: ZINC000004329329
PDBe Ligand: 2FG

PDB项

1jz2/3f53/3f5e/4mol/4moq/4mos/4v44/4v45/6teq

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">

Phase	Status	Purpose	Conditions	Count

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	257.0 mg/mL	ALOGPS
logP	-1.9	ALOGPS
logP	-2	ChemAxon
logS	0.15	ALOGPS
pKa (Strongest Acidic)	11.02	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.23 m³·mol^-1	ChemAxon
Polarizability	15.64 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

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	Not Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	Not Available

Targets

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Details 1.Beta-galactosidase

Kind: Protein
Organism: Escherichia coli (strain K12)
Pharmacological action: Unknown

General Function: Magnesium ion binding
Specific Function: Not Available
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