2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside
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Identification
- Generic Name
- 2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside
- DrugBank Accession Number
- DB04086
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 510.3786
Monoisotopic: 510.113331659 - Chemical Formula
- C18H23FN2O14
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndoglucanase 5A Not Available Bacillus agaradhaerens - 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
- Disaccharides / Nitrobenzenes / Nitroaromatic compounds / Phenol ethers / Phenoxy compounds / Oxanes / Secondary alcohols / Fluorohydrins / Polyols / Oxacyclic compounds show 12 more
- Substituents
- Acetal / Alcohol / Alkyl fluoride / Alkyl halide / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Benzenoid / C-nitro compound / Disaccharide / Fluorohydrin show 26 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
- WFVCNOHOODVBQK-IUBYCILNSA-N
- InChI
- InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC3=C(C=C(C=C3)N(=O)=O)N(=O)=O)[C@]([H])(F)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445981
- PubChem Substance
- 46506128
- ChemSpider
- 393458
- ZINC
- ZINC000024985847
- PDBe Ligand
- DCB
- PDB Entries
- 1h2j / 4a3h
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 5.5 mg/mL ALOGPS logP -0.82 ALOGPS logP -1.6 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 12.08 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 249.94 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 105.55 m3·mol-1 Chemaxon Polarizability 44.05 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9717 Blood Brain Barrier - 0.5925 Caco-2 permeable - 0.6013 P-glycoprotein substrate Non-substrate 0.5487 P-glycoprotein inhibitor I Inhibitor 0.5 P-glycoprotein inhibitor II Non-inhibitor 0.8926 Renal organic cation transporter Non-inhibitor 0.8952 CYP450 2C9 substrate Non-substrate 0.7934 CYP450 2D6 substrate Non-substrate 0.832 CYP450 3A4 substrate Non-substrate 0.541 CYP450 1A2 substrate Inhibitor 0.8399 CYP450 2C9 inhibitor Non-inhibitor 0.8681 CYP450 2D6 inhibitor Non-inhibitor 0.8898 CYP450 2C19 inhibitor Non-inhibitor 0.8419 CYP450 3A4 inhibitor Non-inhibitor 0.8515 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7912 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.819 Biodegradation Not ready biodegradable 0.9954 Rat acute toxicity 2.5588 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8768 hERG inhibition (predictor II) Non-inhibitor 0.6375
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.19087 predictedDeepCCS 1.0 (2019) [M+H]+ 206.08629 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.25423 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndoglucanase 5A
- Kind
- Protein
- Organism
- Bacillus agaradhaerens
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Not Available
- Gene Name
- cel5A
- Uniprot ID
- O85465
- Uniprot Name
- Endoglucanase 5A
- Molecular Weight
- 44701.845 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52