3-(alpha-D-Galactopyranosyloxy)-5-nitrobenzamide
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Identification
- Generic Name
- 3-(alpha-D-Galactopyranosyloxy)-5-nitrobenzamide
- DrugBank Accession Number
- DB02802
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 344.2741
Monoisotopic: 344.08558012 - Chemical Formula
- C13H16N2O9
- Synonyms
- 3-(α-D-Galactopyranosyloxy)-5-nitrobenzamide
- 5-aminocarbonyl-3-nitrophenyl-alpha-D-galactopyranose
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCholera enterotoxin subunit B Not Available Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961) - 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
- Hexoses / O-glycosyl compounds / Benzamides / Nitrobenzenes / Benzoyl derivatives / Nitroaromatic compounds / Phenol ethers / Phenoxy compounds / Oxanes / Primary carboxylic acid amides show 12 more
- Substituents
- Acetal / Alcohol / Allyl-type 1,3-dipolar organic compound / Aromatic heteromonocyclic compound / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / C-nitro compound / Carboxamide group show 27 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
- BYSXBFJVGIOFBO-LNSPPBFMSA-N
- InChI
- InChI=1S/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9+,10+,11-,13+/m1/s1
- IUPAC Name
- 3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
- SMILES
- [H]N([H])C(=O)C1=CC(=CC(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=C1)[N+]([O-])=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446958
- PubChem Substance
- 46508310
- ChemSpider
- 394180
- ZINC
- ZINC000016051393
- PDBe Ligand
- FNG
- PDB Entries
- 1llr
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 8.34 mg/mL ALOGPS logP -1.3 ALOGPS logP -1.8 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 12.1 Chemaxon pKa (Strongest Basic) -0.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 185.61 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 75.58 m3·mol-1 Chemaxon Polarizability 30.94 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9522 Blood Brain Barrier - 0.6172 Caco-2 permeable - 0.6313 P-glycoprotein substrate Non-substrate 0.6541 P-glycoprotein inhibitor I Non-inhibitor 0.7612 P-glycoprotein inhibitor II Non-inhibitor 0.8784 Renal organic cation transporter Non-inhibitor 0.9312 CYP450 2C9 substrate Non-substrate 0.8052 CYP450 2D6 substrate Non-substrate 0.8455 CYP450 3A4 substrate Substrate 0.5277 CYP450 1A2 substrate Non-inhibitor 0.6674 CYP450 2C9 inhibitor Non-inhibitor 0.7707 CYP450 2D6 inhibitor Non-inhibitor 0.8925 CYP450 2C19 inhibitor Non-inhibitor 0.7185 CYP450 3A4 inhibitor Non-inhibitor 0.9275 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7777 Ames test AMES toxic 0.7177 Carcinogenicity Non-carcinogens 0.8455 Biodegradation Not ready biodegradable 0.701 Rat acute toxicity 2.4532 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9671 hERG inhibition (predictor II) Non-inhibitor 0.7786
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 167.91644 predictedDeepCCS 1.0 (2019) [M+H]+ 170.31201 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.941 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCholera enterotoxin subunit B
- Kind
- Protein
- Organism
- Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
- Pharmacological action
- Unknown
- General Function
- Host cell surface binding
- Specific Function
- The B subunit pentameric ring directs the A subunit to its target by binding to the GM1 gangliosides present on the surface of the intestinal epithelial cells. It can bind five GM1 gangliosides. It...
- Gene Name
- ctxB
- Uniprot ID
- P01556
- Uniprot Name
- Cholera enterotoxin subunit B
- Molecular Weight
- 13957.055 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52