2-deoxy-2-fluoro-alpha-D-mannosyl fluoride
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Identification
- Generic Name
- 2-deoxy-2-fluoro-alpha-D-mannosyl fluoride
- DrugBank Accession Number
- DB02318
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 184.138
Monoisotopic: 184.054715218 - Chemical Formula
- C6H10F2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-mannosidase 2 Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1qx1
Clinical Trials
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 129.0 mg/mL ALOGPS logP -0.97 ALOGPS logP -1.3 Chemaxon logS -0.16 ALOGPS pKa (Strongest Acidic) 12.52 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.92 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 32.85 m3·mol-1 Chemaxon Polarizability 14.83 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
Property Value Probability Human Intestinal Absorption + 0.5204 Blood Brain Barrier + 0.8862 Caco-2 permeable - 0.721 P-glycoprotein substrate Non-substrate 0.6449 P-glycoprotein inhibitor I Non-inhibitor 0.9029 P-glycoprotein inhibitor II Non-inhibitor 0.9702 Renal organic cation transporter Non-inhibitor 0.8882 CYP450 2C9 substrate Non-substrate 0.8779 CYP450 2D6 substrate Non-substrate 0.8551 CYP450 3A4 substrate Non-substrate 0.6644 CYP450 1A2 substrate Non-inhibitor 0.9088 CYP450 2C9 inhibitor Non-inhibitor 0.9169 CYP450 2D6 inhibitor Non-inhibitor 0.9258 CYP450 2C19 inhibitor Non-inhibitor 0.8583 CYP450 3A4 inhibitor Non-inhibitor 0.8291 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9088 Ames test AMES toxic 0.5418 Carcinogenicity Non-carcinogens 0.9331 Biodegradation Not ready biodegradable 0.8552 Rat acute toxicity 1.8991 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.951 hERG inhibition (predictor II) Non-inhibitor 0.9118
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00dl-9300000000-80d17bd0b1836c5e9b87 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0900000000-77fcf4b1257ece8b810c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-ff824c01c7c1ff58f207 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ku-9800000000-fc94fe2b5094e3ef52a1 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-9400000000-7d9fe81f0c4ccc114e57 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002k-9100000000-3b7da0d1e8e1b4348793 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-082c-9000000000-7f971a7f6d9a20504b7e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.33038 predictedDeepCCS 1.0 (2019) [M+H]+ 140.72595 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.35736 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 July 02, 2020 13:14