2-deoxy-2-fluoro-α-D-mannose

Identification

Generic Name
2-deoxy-2-fluoro-α-D-mannose
DrugBank Accession Number
DB04084
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 182.147
Monoisotopic: 182.059051617
Chemical Formula
C6H11FO5
Synonyms
  • 2-deoxy-2-fluoro-alpha-D-mannose

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMannan endo-1,4-beta-mannosidaseNot AvailableCellvibrio japonicus (strain Ueda107)
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
Adverseeffects
Improve decision support & research outcomes
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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
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-mannopyranose (CHEBI:49148)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
62182-14-3
InChI Key
ZCXUVYAZINUVJD-RXRWUWDJSA-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
(2S,3S,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES
OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O

References

General References
Not Available
PubChem Compound
2758978
PubChem Substance
46506090
ChemSpider
2039733
ChEBI
49148
ZINC
ZINC000004255901
PDBe Ligand
MBF

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 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
Polarizability15.3 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7445
Blood Brain Barrier+0.8778
Caco-2 permeable-0.7476
P-glycoprotein substrateNon-substrate0.671
P-glycoprotein inhibitor INon-inhibitor0.934
P-glycoprotein inhibitor IINon-inhibitor0.9874
Renal organic cation transporterNon-inhibitor0.8983
CYP450 2C9 substrateNon-substrate0.8785
CYP450 2D6 substrateNon-substrate0.8595
CYP450 3A4 substrateNon-substrate0.6719
CYP450 1A2 substrateNon-inhibitor0.9391
CYP450 2C9 inhibitorNon-inhibitor0.9308
CYP450 2D6 inhibitorNon-inhibitor0.9356
CYP450 2C19 inhibitorNon-inhibitor0.9046
CYP450 3A4 inhibitorNon-inhibitor0.898
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9491
Ames testNon AMES toxic0.6283
CarcinogenicityNon-carcinogens0.9435
BiodegradationNot ready biodegradable0.7549
Rat acute toxicity1.8736 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9653
hERG inhibition (predictor II)Non-inhibitor0.9262
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Cellvibrio japonicus (strain Ueda107)
Pharmacological action
Unknown
General Function
Mannan endo-1,4-beta-mannosidase activity
Specific Function
Catalyzes the endo hydrolysis of beta-1,4-linked mannan and galactomannan, but displays little activity towards other polysaccharides located in the plant cell wall (PubMed:11382747). Preferentiall...
Gene Name
manA
Uniprot ID
P49424
Uniprot Name
Mannan endo-1,4-beta-mannosidase
Molecular Weight
47486.99 Da

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