(2R,4S,5R,6R)-5-Acetamido-4-amino-6-(diethylcarbamoyl)oxane-2-carboxylic acid
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Identification
- Generic Name
- (2R,4S,5R,6R)-5-Acetamido-4-amino-6-(diethylcarbamoyl)oxane-2-carboxylic acid
- DrugBank Accession Number
- DB02529
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 301.3388
Monoisotopic: 301.163770861 - Chemical Formula
- C13H23N3O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNeuraminidase Not Available Influenza A virus (strain A/Tern/Australia/G70C/1975 H11N9) - 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 pyranoid amino acids and derivatives. These are compounds containing a (hydro)pyran ring bearing unprotected amino and carboxylic acid functionalities.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Pyranoid amino acids and derivatives
- Alternative Parents
- Gamma amino acids and derivatives / C-glycosyl compounds / Pyrans / Oxanes / Tertiary carboxylic acid amides / Acetamides / Secondary carboxylic acid amides / Amino acids / Oxacyclic compounds / Monocarboxylic acids and derivatives show 6 more
- Substituents
- Acetamide / Aliphatic heteromonocyclic compound / Amine / Amino acid / Amino acid or derivatives / C-glycosyl compound / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative show 18 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BULFTXGJKXVMER-LNFKQOIKSA-N
- InChI
- InChI=1S/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h8-11H,4-6,14H2,1-3H3,(H,15,17)(H,19,20)/t8-,9+,10+,11+/m0/s1
- IUPAC Name
- (2R,4S,5R,6R)-4-amino-6-(diethylcarbamoyl)-5-acetamidooxane-2-carboxylic acid
- SMILES
- CCN(CC)C(=O)[C@@H]1O[C@H](C[C@H](N)[C@H]1NC(C)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753990
- PubChem Substance
- 46508969
- ChemSpider
- 16743980
- ZINC
- ZINC000033821311
- PDBe Ligand
- G28
- PDB Entries
- 2qwg / 2qwj
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 logP -4.2 Chemaxon pKa (Strongest Acidic) 3.63 Chemaxon pKa (Strongest Basic) 9.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 121.96 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 73.37 m3·mol-1 Chemaxon Polarizability 30.33 Å3 Chemaxon Number of Rings 1 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 - 0.6496 Blood Brain Barrier - 0.9876 Caco-2 permeable - 0.6929 P-glycoprotein substrate Substrate 0.7155 P-glycoprotein inhibitor I Non-inhibitor 0.8199 P-glycoprotein inhibitor II Non-inhibitor 0.9847 Renal organic cation transporter Non-inhibitor 0.9602 CYP450 2C9 substrate Non-substrate 0.8859 CYP450 2D6 substrate Non-substrate 0.7949 CYP450 3A4 substrate Non-substrate 0.5344 CYP450 1A2 substrate Non-inhibitor 0.9292 CYP450 2C9 inhibitor Non-inhibitor 0.9228 CYP450 2D6 inhibitor Non-inhibitor 0.9368 CYP450 2C19 inhibitor Non-inhibitor 0.8653 CYP450 3A4 inhibitor Non-inhibitor 0.9571 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9876 Ames test Non AMES toxic 0.8119 Carcinogenicity Non-carcinogens 0.8163 Biodegradation Not ready biodegradable 0.9154 Rat acute toxicity 2.2407 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9937 hERG inhibition (predictor II) Non-inhibitor 0.91
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-9770000000-c84accd896ff0e4d7b4c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-3e146be4d80f80961796 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0129000000-9b187f62be88bc1d95fc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufr-0496000000-68f5a3af9450889ddb74 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ik9-2971000000-1ff53384eb92fa87c935 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-044i-2910000000-e9fdc751d5dc65a5e084 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pdi-5940000000-793b8dc7ae03e65eead7 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]- 173.73845 predictedDeepCCS 1.0 (2019) [M+H]+ 176.13402 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.04654 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNeuraminidase
- Kind
- Protein
- Organism
- Influenza A virus (strain A/Tern/Australia/G70C/1975 H11N9)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Catalyzes the removal of terminal sialic acid residues from viral and cellular glycoconjugates. Cleaves off the terminal sialic acids on the glycosylated HA during virus budding to facilitate virus...
- Gene Name
- NA
- Uniprot ID
- P03472
- Uniprot Name
- Neuraminidase
- Molecular Weight
- 52468.405 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:18