4-acetamido-2,4-didexoy-D-glycero-beta-D-galacto-octopyranosylphosphonic acid
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Identification
- Generic Name
- 4-acetamido-2,4-didexoy-D-glycero-beta-D-galacto-octopyranosylphosphonic acid
- DrugBank Accession Number
- DB04561
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 329.2409
Monoisotopic: 329.087567755 - Chemical Formula
- C10H20NO9P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USialidase Not Available Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) - 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 oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxanes
- Sub Class
- Not Available
- Direct Parent
- Oxanes
- Alternative Parents
- Organic phosphonic acids / Acetamides / Secondary carboxylic acid amides / Secondary alcohols / Polyols / Oxacyclic compounds / Primary alcohols / Organopnictogen compounds / Organophosphorus compounds / Organonitrogen compounds show 3 more
- Substituents
- Acetamide / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound show 12 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
- QITAGYVZDNZULE-HDBWYCHPSA-N
- InChI
- InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8+,9+,10+/m0/s1
- IUPAC Name
- [(2S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]phosphonic acid
- SMILES
- [H][C@]1(O[C@H](C[C@H](O)[C@H]1NC(C)=O)P(O)(O)=O)[C@H](O)[C@H](O)CO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445079
- PubChem Substance
- 46506811
- ChemSpider
- 392825
- ZINC
- ZINC000005884104
- PDBe Ligand
- AXP
- PDB Entries
- 1dil / 1inw
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 29.8 mg/mL ALOGPS logP -2.4 ALOGPS logP -4.4 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 1.29 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 66.82 m3·mol-1 Chemaxon Polarizability 29.21 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 - 0.929 Blood Brain Barrier - 0.7154 Caco-2 permeable - 0.6994 P-glycoprotein substrate Non-substrate 0.7401 P-glycoprotein inhibitor I Non-inhibitor 0.8065 P-glycoprotein inhibitor II Non-inhibitor 0.982 Renal organic cation transporter Non-inhibitor 0.9753 CYP450 2C9 substrate Non-substrate 0.6703 CYP450 2D6 substrate Non-substrate 0.8203 CYP450 3A4 substrate Non-substrate 0.5761 CYP450 1A2 substrate Non-inhibitor 0.8953 CYP450 2C9 inhibitor Non-inhibitor 0.9135 CYP450 2D6 inhibitor Non-inhibitor 0.9329 CYP450 2C19 inhibitor Non-inhibitor 0.8963 CYP450 3A4 inhibitor Non-inhibitor 0.9711 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.987 Ames test Non AMES toxic 0.5755 Carcinogenicity Non-carcinogens 0.9164 Biodegradation Ready biodegradable 0.7252 Rat acute toxicity 2.2135 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.961 hERG inhibition (predictor II) Non-inhibitor 0.9416
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-9162000000-c2374e2b83cbb993afee Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0029000000-a9feca9a7b56af7e2f45 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0069000000-9cd09121b203489af62d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06z0-0694000000-8b2df56678fa167abd9c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-1159-9070000000-86fe68b1b92366471b32 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00b9-4930000000-9c41fbe805549cbedbca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-9200000000-6abf03faff764a18b67c 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]- 166.68098 predictedDeepCCS 1.0 (2019) [M+H]+ 168.5764 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.35315 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSialidase
- Kind
- Protein
- Organism
- Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
- Pharmacological action
- Unknown
- General Function
- Exo-alpha-(2->8)-sialidase activity
- Specific Function
- Cleaves the terminal sialic acid (N-acetyl neuraminic acid) from carbohydrate chains in glycoproteins providing free sialic acid which can be used as carbon and energy sources. Sialidases have been...
- Gene Name
- nanH
- Uniprot ID
- P29768
- Uniprot Name
- Sialidase
- Molecular Weight
- 42072.835 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52