NAV

5-fluoro-beta-L-gulosyl fluoride

Identification

Generic Name
5-fluoro-beta-L-gulosyl fluoride
DrugBank Accession Number
DB03008
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 200.1374
Monoisotopic: 200.04962984
Chemical Formula
C6H10F2O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MGHYRMVVRYCAON-NURPGYHYSA-N
InChI
InChI=1S/C6H10F2O5/c7-5-3(11)2(10)4(12)6(8,1-9)13-5/h2-5,9-12H,1H2/t2-,3+,4+,5?,6+/m1/s1
IUPAC Name
(2R,3S,4R,5S)-2,6-difluoro-2-(hydroxymethyl)oxane-3,4,5-triol
SMILES
[H][C@]1(O)[C@@]([H])(O)[C@]([H])(O)[C@](F)(CO)OC1([H])F

References

General References
Not Available
PubChem Compound
131704225
PubChem Substance
46505937
ChemSpider
64873361
PDBe Ligand
GUL
PDB Entries
1qwn / 1qwu

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 Solubility256.0 mg/mLALOGPS
logP-0.83ALOGPS
logP-1.6Chemaxon
logS0.11ALOGPS
pKa (Strongest Acidic)11.61Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area90.15 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity34.63 m3·mol-1Chemaxon
Polarizability15.4 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6538
Blood Brain Barrier+0.9051
Caco-2 permeable-0.7163
P-glycoprotein substrateNon-substrate0.616
P-glycoprotein inhibitor INon-inhibitor0.908
P-glycoprotein inhibitor IINon-inhibitor0.9648
Renal organic cation transporterNon-inhibitor0.895
CYP450 2C9 substrateNon-substrate0.8765
CYP450 2D6 substrateNon-substrate0.8525
CYP450 3A4 substrateNon-substrate0.6391
CYP450 1A2 substrateNon-inhibitor0.9087
CYP450 2C9 inhibitorNon-inhibitor0.9002
CYP450 2D6 inhibitorNon-inhibitor0.9287
CYP450 2C19 inhibitorNon-inhibitor0.8284
CYP450 3A4 inhibitorNon-inhibitor0.8283
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.916
Ames testNon AMES toxic0.525
CarcinogenicityNon-carcinogens0.9291
BiodegradationNot ready biodegradable0.9388
Rat acute toxicity1.9132 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9799
hERG inhibition (predictor II)Non-inhibitor0.897
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-MSsplash10-0a59-9500000000-935dd92246fa0075c303
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-4c6ebd9aca49a5590979
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-5900000000-da10c2971b8951c2829c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-4980000000-13b45cc8c0dd178e7253
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-5900000000-69628adcfa16dcd72ba1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-8e5c4034a549f4c579ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-9100000000-f155e08a526e1809c481
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]-135.74135
predicted
DeepCCS 1.0 (2019)
[M+H]+138.12914
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.17738
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Alpha-mannosidase 2
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. [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]
  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. [Article]

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