4-Nitrophenyl-Ara
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Identification
- Generic Name
- 4-Nitrophenyl-Ara
- DrugBank Accession Number
- DB03196
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 271.2234
Monoisotopic: 271.069201775 - Chemical Formula
- C11H13NO7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIntracellular exo-alpha-(1->5)-L-arabinofuranosidase Not Available Geobacillus stearothermophilus - 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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Phenolic glycosides
- Alternative Parents
- O-glycosyl compounds / Pentoses / Nitrobenzenes / Nitroaromatic compounds / Phenol ethers / Phenoxy compounds / Tetrahydrofurans / Secondary alcohols / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds show 8 more
- Substituents
- Acetal / Alcohol / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Benzenoid / C-nitro compound / Hydrocarbon derivative / Monocyclic benzene moiety / Monosaccharide / Nitroaromatic compound show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- C-nitro compound, monosaccharide derivative, alpha-L-arabinofuranoside (CHEBI:43710)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DUYYBTBDYZXISX-UKKRHICBSA-N
- InChI
- InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1
- IUPAC Name
- (2S,3R,4R,5S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
- SMILES
- [H][C@@]1(CO)O[C@@]([H])(OC2=CC=C(C=C2)[N+]([O-])=O)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 151437
- PubChem Substance
- 46507017
- ChemSpider
- 133468
- ZINC
- ZINC000006093332
- PDBe Ligand
- KHP
- PDB Entries
- 1qw9 / 6sxr
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 15.8 mg/mL ALOGPS logP -0.09 ALOGPS logP -0.028 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 12.26 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 122.29 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 60.54 m3·mol-1 Chemaxon Polarizability 24.75 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 - 0.6497 Blood Brain Barrier + 0.6795 Caco-2 permeable - 0.6166 P-glycoprotein substrate Non-substrate 0.7617 P-glycoprotein inhibitor I Non-inhibitor 0.7712 P-glycoprotein inhibitor II Non-inhibitor 0.9582 Renal organic cation transporter Non-inhibitor 0.8743 CYP450 2C9 substrate Non-substrate 0.7679 CYP450 2D6 substrate Non-substrate 0.8287 CYP450 3A4 substrate Substrate 0.508 CYP450 1A2 substrate Non-inhibitor 0.5052 CYP450 2C9 inhibitor Non-inhibitor 0.7944 CYP450 2D6 inhibitor Non-inhibitor 0.9033 CYP450 2C19 inhibitor Non-inhibitor 0.8039 CYP450 3A4 inhibitor Non-inhibitor 0.9765 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8187 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.862 Biodegradation Ready biodegradable 0.5426 Rat acute toxicity 2.3773 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7747 hERG inhibition (predictor II) Non-inhibitor 0.8637
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0zml-9540000000-ddb02f876da37044aec9 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]- 159.2734 predictedDeepCCS 1.0 (2019) [M+H]+ 162.07086 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.66219 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Alpha-l-arabinofuranosidase activity
- Specific Function
- Involved in the degradation of arabinan and is a key enzyme in the complete degradation of the plant cell wall. Catalyzes the cleavage of terminal alpha-(1->5)-arabinofuranosyl bonds in different h...
- Gene Name
- abfA
- Uniprot ID
- Q9XBQ3
- Uniprot Name
- Intracellular exo-alpha-(1->5)-L-arabinofuranosidase
- Molecular Weight
- 57211.635 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 June 12, 2020 16:52