NAV

2-Fluoro-2-Deoxy-Beta-D-Galactopyranosyl-Beta-D-Glucopyranose

Identification

Generic Name
2-Fluoro-2-Deoxy-Beta-D-Galactopyranosyl-Beta-D-Glucopyranose
DrugBank Accession Number
DB04155
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 344.2875
Monoisotopic: 344.111875097
Chemical Formula
C12H21FO10
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
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

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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
O-glycosyl compounds
Alternative Parents
Disaccharides / Oxanes / Secondary alcohols / Hemiacetals / Fluorohydrins / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Organofluorides
show 2 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl fluoride / Alkyl halide / Disaccharide / Fluorohydrin / Halohydrin / Hemiacetal / Hydrocarbon derivative
show 9 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KWMZPXRIEZDXAQ-QRZGKKJRSA-N
InChI
InChI=1S/C12H21FO10/c13-5-7(17)6(16)3(1-14)22-12(5)23-10-4(2-15)21-11(20)9(19)8(10)18/h3-12,14-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
IUPAC Name
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])F)[C@]([H])(O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
446584
PubChem Substance
46504654
ChemSpider
393902
ZINC
ZINC000005829871
PDB Entries
4v44

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 Solubility290.0 mg/mLALOGPS
logP-2.1ALOGPS
logP-3.8Chemaxon
logS-0.07ALOGPS
pKa (Strongest Acidic)11.28Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area169.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity66.64 m3·mol-1Chemaxon
Polarizability30.71 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8596
Blood Brain Barrier+0.8695
Caco-2 permeable-0.7709
P-glycoprotein substrateNon-substrate0.5353
P-glycoprotein inhibitor INon-inhibitor0.7279
P-glycoprotein inhibitor IINon-inhibitor0.9229
Renal organic cation transporterNon-inhibitor0.8319
CYP450 2C9 substrateNon-substrate0.8761
CYP450 2D6 substrateNon-substrate0.8597
CYP450 3A4 substrateNon-substrate0.6584
CYP450 1A2 substrateNon-inhibitor0.8864
CYP450 2C9 inhibitorNon-inhibitor0.8669
CYP450 2D6 inhibitorNon-inhibitor0.9063
CYP450 2C19 inhibitorNon-inhibitor0.7998
CYP450 3A4 inhibitorNon-inhibitor0.8811
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7956
Ames testNon AMES toxic0.7451
CarcinogenicityNon-carcinogens0.9385
BiodegradationNot ready biodegradable0.9849
Rat acute toxicity1.9119 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.96
hERG inhibition (predictor II)Non-inhibitor0.7809
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0907000000-72cd0b4db8f8b4d854ae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-0197000000-d01182dcedb179c5cb42
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02u1-2903000000-cbcd25b4dedfd9d420ae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fg6-1092000000-6bfbc3f6f351aa12ce19
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05n0-6960000000-6a861318700c4c2ba774
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-9310000000-4170eacb05e72716a6b5
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]-158.3506
predicted
DeepCCS 1.0 (2019)
[M+H]+160.17549
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.05234
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
Magnesium ion binding
Specific Function
Not Available
Gene Name
lacZ
Uniprot ID
P00722
Uniprot Name
Beta-galactosidase
Molecular Weight
116482.045 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 June 12, 2020 16:52