5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
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Identification
- Generic Name
- 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
- DrugBank Accession Number
- DB04211
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 327.2603
Monoisotopic: 327.096559384 - Chemical Formula
- C11H18FNO9
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- N-acylneuraminic acids
- Alternative Parents
- Neuraminic acids / C-glucuronides / C-glycosyl compounds / Pyrans / Alpha hydroxy acids and derivatives / Oxanes / Acetamides / Secondary carboxylic acid amides / Secondary alcohols / Fluorohydrins show 13 more
- Substituents
- Acetamide / Alcohol / Aliphatic heteromonocyclic compound / Alkyl fluoride / Alkyl halide / Alpha-hydroxy acid / C-glucuronide / C-glycosyl compound / Carbonyl group / Carboxamide group show 25 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
- ALJLGESFXXDPKH-RISWTRDCSA-N
- InChI
- InChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1
- IUPAC Name
- (2R,3R,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
- SMILES
- [H][C@]1(O[C@@](O)([C@H](F)[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO
References
- General References
- Not Available
- External Links
- PDB Entries
- 2a75 / 2ah2 / 2fhr / 2vk7 / 4h52 / 4nc5 / 4wef / 4weg / 5f9t
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 122.0 mg/mL ALOGPS logP -1.7 ALOGPS logP -3.6 Chemaxon logS -0.43 ALOGPS pKa (Strongest Acidic) 3.13 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 176.78 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 63.6 m3·mol-1 Chemaxon Polarizability 28.11 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6799 Blood Brain Barrier - 0.7126 Caco-2 permeable - 0.726 P-glycoprotein substrate Non-substrate 0.7128 P-glycoprotein inhibitor I Non-inhibitor 0.8361 P-glycoprotein inhibitor II Non-inhibitor 0.9686 Renal organic cation transporter Non-inhibitor 0.9711 CYP450 2C9 substrate Non-substrate 0.8007 CYP450 2D6 substrate Non-substrate 0.8432 CYP450 3A4 substrate Non-substrate 0.6173 CYP450 1A2 substrate Non-inhibitor 0.938 CYP450 2C9 inhibitor Non-inhibitor 0.9394 CYP450 2D6 inhibitor Non-inhibitor 0.948 CYP450 2C19 inhibitor Non-inhibitor 0.9032 CYP450 3A4 inhibitor Non-inhibitor 0.9851 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9764 Ames test Non AMES toxic 0.7568 Carcinogenicity Non-carcinogens 0.9457 Biodegradation Not ready biodegradable 0.7286 Rat acute toxicity 2.1564 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9911 hERG inhibition (predictor II) Non-inhibitor 0.9367
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03k9-9532000000-a322b944a1bc14fffb6a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03fu-0049000000-c47ee1e32e817ddbd933 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-9174000000-6125724c24c23b756c5f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02vu-0294000000-f3f8b61914d5cbb52ae5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0mvj-4290000000-1b685b976d76cdc4d3d2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fl0-6970000000-d2c390451155ec6b7b46 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uec-7790000000-983f3b7347f09d4d6e58 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]- 164.05602 predictedDeepCCS 1.0 (2019) [M+H]+ 165.8809 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.54552 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52