4-Nitrophenyl-Ara

Identification

Generic Name
4-Nitrophenyl-Ara
DrugBank Accession Number
DB03196
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 271.2234
Monoisotopic: 271.069201775
Chemical Formula
C11H13NO7
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIntracellular exo-alpha-(1->5)-L-arabinofuranosidaseNot AvailableGeobacillus 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
Medicalerrors
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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
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
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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
PubChem Compound
151437
PubChem Substance
46507017
ChemSpider
133468
ZINC
ZINC000006093332
PDBe Ligand
KHP
PDB Entries
1qw9 / 6sxr

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 Solubility15.8 mg/mLALOGPS
logP-0.09ALOGPS
logP-0.028ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.26ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area124.97 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.55 m3·mol-1ChemAxon
Polarizability24.67 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6497
Blood Brain Barrier+0.6795
Caco-2 permeable-0.6166
P-glycoprotein substrateNon-substrate0.7617
P-glycoprotein inhibitor INon-inhibitor0.7712
P-glycoprotein inhibitor IINon-inhibitor0.9582
Renal organic cation transporterNon-inhibitor0.8743
CYP450 2C9 substrateNon-substrate0.7679
CYP450 2D6 substrateNon-substrate0.8287
CYP450 3A4 substrateSubstrate0.508
CYP450 1A2 substrateNon-inhibitor0.5052
CYP450 2C9 inhibitorNon-inhibitor0.7944
CYP450 2D6 inhibitorNon-inhibitor0.9033
CYP450 2C19 inhibitorNon-inhibitor0.8039
CYP450 3A4 inhibitorNon-inhibitor0.9765
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8187
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.862
BiodegradationReady biodegradable0.5426
Rat acute toxicity2.3773 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7747
hERG inhibition (predictor II)Non-inhibitor0.8637
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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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
  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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52