NAV

2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside

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
3D
Similar Structures
Weight
Average: 510.3786
Monoisotopic: 510.113331659
Chemical Formula
C18H23FN2O14
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEndoglucanase 5ANot AvailableBacillus 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
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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 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
PubChem Compound
445981
PubChem Substance
46506128
ChemSpider
393458
ZINC
ZINC000024985847
PDBe Ligand
DCB
PDB Entries
1h2j / 4a3h

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 Solubility5.5 mg/mLALOGPS
logP-0.82ALOGPS
logP-1.6Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)12.08Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area249.94 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity105.55 m3·mol-1Chemaxon
Polarizability44.05 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9717
Blood Brain Barrier-0.5925
Caco-2 permeable-0.6013
P-glycoprotein substrateNon-substrate0.5487
P-glycoprotein inhibitor IInhibitor0.5
P-glycoprotein inhibitor IINon-inhibitor0.8926
Renal organic cation transporterNon-inhibitor0.8952
CYP450 2C9 substrateNon-substrate0.7934
CYP450 2D6 substrateNon-substrate0.832
CYP450 3A4 substrateNon-substrate0.541
CYP450 1A2 substrateInhibitor0.8399
CYP450 2C9 inhibitorNon-inhibitor0.8681
CYP450 2D6 inhibitorNon-inhibitor0.8898
CYP450 2C19 inhibitorNon-inhibitor0.8419
CYP450 3A4 inhibitorNon-inhibitor0.8515
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7912
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.819
BiodegradationNot ready biodegradable0.9954
Rat acute toxicity2.5588 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8768
hERG inhibition (predictor II)Non-inhibitor0.6375
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.19087
predicted
DeepCCS 1.0 (2019)
[M+H]+206.08629
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.25423
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Endoglucanase 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
  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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52