2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside
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Identification
- Generic Name
- 2,4-Dinitrophenyl 2-Deoxy-2-Fluoro-Beta-D-Allopyranoside
- DrugBank Accession Number
- DB02658
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 348.238
Monoisotopic: 348.060508229 - Chemical Formula
- C12H13FN2O9
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-glucosidase A Not Available Paenibacillus polymyxa - 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
- 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
- Hexoses / Nitrobenzenes / Nitroaromatic compounds / Phenol ethers / Phenoxy compounds / Oxanes / Secondary alcohols / Fluorohydrins / Oxacyclic compounds / Organic oxoazanium compounds show 10 more
- Substituents
- Acetal / Alcohol / Alkyl fluoride / Alkyl halide / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Benzenoid / C-nitro compound / Fluorohydrin / Halohydrin show 25 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UFSBFVZQJZMIOU-LZQZFOIKSA-N
- InChI
- InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12-/m1/s1
- IUPAC Name
- (2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[C@]([H])(F)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445227
- PubChem Substance
- 46508582
- ChemSpider
- 392924
- ChEMBL
- CHEMBL1234696
- ZINC
- ZINC000004475142
- PDBe Ligand
- NFG
- PDB Entries
- 1e4i / 1uyq / 2pb1 / 3ptq / 6ha9 / 8i5s
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 1.48 mg/mL ALOGPS logP 0.38 ALOGPS logP 0.17 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 12.53 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 165.43 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 71.13 m3·mol-1 Chemaxon Polarizability 28.99 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9517 Blood Brain Barrier - 0.5514 Caco-2 permeable - 0.598 P-glycoprotein substrate Non-substrate 0.5878 P-glycoprotein inhibitor I Inhibitor 0.531 P-glycoprotein inhibitor II Non-inhibitor 0.8593 Renal organic cation transporter Non-inhibitor 0.903 CYP450 2C9 substrate Non-substrate 0.7654 CYP450 2D6 substrate Non-substrate 0.8347 CYP450 3A4 substrate Non-substrate 0.5118 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.831 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7975 Ames test AMES toxic 0.5177 Carcinogenicity Non-carcinogens 0.8223 Biodegradation Not ready biodegradable 0.9855 Rat acute toxicity 2.5472 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8979 hERG inhibition (predictor II) Non-inhibitor 0.6784
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 154.12648 predictedDeepCCS 1.0 (2019) [M+H]+ 156.85367 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.23378 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-glucosidase A
- Kind
- Protein
- Organism
- Paenibacillus polymyxa
- Pharmacological action
- Unknown
- General Function
- Beta-glucosidase activity
- Specific Function
- BglA is intracellular and cleaves cellobiose probably through inorganic phosphate mediated hydrolysis.
- Gene Name
- bglA
- Uniprot ID
- P22073
- Uniprot Name
- Beta-glucosidase A
- Molecular Weight
- 51648.685 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 August 01, 2020 13:45