NAV

2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE

Identification

Generic Name
2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE
DrugBank Accession Number
DB08158
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 348.238
Monoisotopic: 348.060508229
Chemical Formula
C12H13FN2O9
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
UBeta-mannosidaseNot AvailableBacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482)
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
Hexoses / Nitrobenzenes / Nitroaromatic compounds / Phenol ethers / Phenoxy compounds / Oxanes / Secondary alcohols / Fluorohydrins / Oxacyclic compounds / Organic oxoazanium compounds
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Substituents
Acetal / Alcohol / Alkyl fluoride / Alkyl halide / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Benzenoid / C-nitro compound / Fluorohydrin / Halohydrin
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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-IYKVGLELSA-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,5S,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
PubChem Compound
25195339
PubChem Substance
99444629
ChemSpider
25058312
PDBe Ligand
M2F
PDB Entries
2wbk

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 Solubility1.48 mg/mLALOGPS
logP0.38ALOGPS
logP0.17Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)12.53Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area165.43 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity71.13 m3·mol-1Chemaxon
Polarizability29.14 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9517
Blood Brain Barrier-0.5514
Caco-2 permeable-0.598
P-glycoprotein substrateNon-substrate0.5878
P-glycoprotein inhibitor IInhibitor0.531
P-glycoprotein inhibitor IINon-inhibitor0.8593
Renal organic cation transporterNon-inhibitor0.903
CYP450 2C9 substrateNon-substrate0.7654
CYP450 2D6 substrateNon-substrate0.8347
CYP450 3A4 substrateNon-substrate0.5118
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9026
CYP450 3A4 inhibitorNon-inhibitor0.831
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7975
Ames testAMES toxic0.5177
CarcinogenicityNon-carcinogens0.8223
BiodegradationNot ready biodegradable0.9855
Rat acute toxicity2.5472 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8979
hERG inhibition (predictor II)Non-inhibitor0.6784
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-155.55898
predicted
DeepCCS 1.0 (2019)
[M+H]+158.28609
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.60057
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-mannosidase
Kind
Protein
Organism
Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482)
Pharmacological action
Unknown
General Function
Hydrolase activity, hydrolyzing o-glycosyl compounds
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q8AAK6
Uniprot Name
Beta-mannosidase
Molecular Weight
99505.545 Da
References
  1. 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 September 15, 2010 21:28 / Updated at June 12, 2020 16:52