2-deoxy-2-fluoro-alpha-D-mannosyl fluoride

Identification

Name
2-deoxy-2-fluoro-alpha-D-mannosyl fluoride
Accession Number
DB02318  (EXPT01456)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 184.138
Monoisotopic: 184.054715218
Chemical Formula
C6H10F2O4
InChI Key
YZRDPODBASCWCK-CBPJZXOFSA-N
InChI
InChI=1S/C6H10F2O4/c7-3-5(11)4(10)2(1-9)12-6(3)8/h2-6,9-11H,1H2/t2-,3+,4-,5-,6?/m1/s1
IUPAC Name
(2R,3S,4S,5S)-5,6-difluoro-2-(hydroxymethyl)oxane-3,4-diol
SMILES
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)OC([H])(F)[C@@]1([H])F

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlpha-mannosidase 2Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
131704200
PubChem Substance
46508173
ChemSpider
64873358
PDBe Ligand
FMF
PDB Entries
1qx1

Clinical Trials

Clinical Trials
Not Available

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 Solubility129.0 mg/mLALOGPS
logP-0.97ALOGPS
logP-1.3ChemAxon
logS-0.16ALOGPS
pKa (Strongest Acidic)12.52ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.85 m3·mol-1ChemAxon
Polarizability14.83 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5204
Blood Brain Barrier+0.8862
Caco-2 permeable-0.721
P-glycoprotein substrateNon-substrate0.6449
P-glycoprotein inhibitor INon-inhibitor0.9029
P-glycoprotein inhibitor IINon-inhibitor0.9702
Renal organic cation transporterNon-inhibitor0.8882
CYP450 2C9 substrateNon-substrate0.8779
CYP450 2D6 substrateNon-substrate0.8551
CYP450 3A4 substrateNon-substrate0.6644
CYP450 1A2 substrateNon-inhibitor0.9088
CYP450 2C9 inhibitorNon-inhibitor0.9169
CYP450 2D6 inhibitorNon-inhibitor0.9258
CYP450 2C19 inhibitorNon-inhibitor0.8583
CYP450 3A4 inhibitorNon-inhibitor0.8291
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9088
Ames testAMES toxic0.5418
CarcinogenicityNon-carcinogens0.9331
BiodegradationNot ready biodegradable0.8552
Rat acute toxicity1.8991 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.951
hERG inhibition (predictor II)Non-inhibitor0.9118
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

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes the first committed step in the biosynthesis of complex N-glycans. It controls conversion of high mannose to complex N-glycans; the final hydrolytic step in the N-glycan maturation pathway.
Gene Name
MAN2A1
Uniprot ID
Q16706
Uniprot Name
Alpha-mannosidase 2
Molecular Weight
131139.485 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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on July 02, 2020 07:14

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