Des(carbamimidoyl) zanamivir
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Identification
- Generic Name
- Des(carbamimidoyl) zanamivir
- DrugBank Accession Number
- DB03321
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 290.2698
Monoisotopic: 290.11140094 - Chemical Formula
- C11H18N2O7
- Synonyms
- 4-AM-DANA
- 4-Amino-2-deoxy-2,3-dehydro-N-neuraminic acid
- 4-amino-4-deoxy-Neu5Ac2en
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 acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Carboxylic acid derivatives
- Direct Parent
- Acetamides
- Alternative Parents
- Secondary carboxylic acid amides / Secondary alcohols / Amino acids / Polyols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organopnictogen compounds / Organic oxides show 3 more
- Substituents
- Acetamide / Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino acid / Amino acid or derivatives / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives show 14 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- OE4L5BBV9M
- CAS number
- 130525-62-1
- InChI Key
- NKENBBIXEGPQLS-UFGQHTETSA-N
- InChI
- InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
- IUPAC Name
- (2R,3R,4S)-4-amino-3-acetamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
- SMILES
- [H][C@]1(OC(=C[C@H](N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445533
- PubChem Substance
- 46508941
- ChemSpider
- 393148
- BindingDB
- 50063303
- ChEMBL
- CHEMBL52270
- ZINC
- ZINC000005884083
- PDBe Ligand
- 4AM
- PDB Entries
- 1f8c / 2qwd / 8gfm
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 58.0 mg/mL ALOGPS logP -3 ALOGPS logP -6.1 Chemaxon logS -0.7 ALOGPS pKa (Strongest Acidic) 3.11 Chemaxon pKa (Strongest Basic) 8.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 162.34 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 65.77 m3·mol-1 Chemaxon Polarizability 27.17 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 - 0.8169 Blood Brain Barrier - 0.9035 Caco-2 permeable - 0.7674 P-glycoprotein substrate Non-substrate 0.5518 P-glycoprotein inhibitor I Non-inhibitor 0.8512 P-glycoprotein inhibitor II Non-inhibitor 0.989 Renal organic cation transporter Non-inhibitor 0.9757 CYP450 2C9 substrate Non-substrate 0.8508 CYP450 2D6 substrate Non-substrate 0.8483 CYP450 3A4 substrate Non-substrate 0.6839 CYP450 1A2 substrate Non-inhibitor 0.9419 CYP450 2C9 inhibitor Non-inhibitor 0.9119 CYP450 2D6 inhibitor Non-inhibitor 0.9488 CYP450 2C19 inhibitor Non-inhibitor 0.9018 CYP450 3A4 inhibitor Non-inhibitor 0.9632 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9758 Ames test Non AMES toxic 0.6328 Carcinogenicity Non-carcinogens 0.931 Biodegradation Ready biodegradable 0.7489 Rat acute toxicity 1.7943 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9916 hERG inhibition (predictor II) Non-inhibitor 0.9638
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03kc-9240000000-c7b2728b522fc8f1efe1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006y-0090000000-869d4058374fb5fff53b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1790000000-dd2f91afaf624f589eb1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-0490000000-279f8dfe51cd38441a72 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-0960000000-9685aea219c734de97db Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1930000000-6f8f77a478310c27c6b8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-1910000000-14a9819bd89d1ccde73a 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]- 169.24245 predictedDeepCCS 1.0 (2019) [M+H]+ 171.15019 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.06331 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 June 12, 2020 16:52