Alpha-Methyl-N-Acetyl-D-Glucosamine
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Identification
- Generic Name
- Alpha-Methyl-N-Acetyl-D-Glucosamine
- DrugBank Accession Number
- DB04426
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 235.2344
Monoisotopic: 235.105587281 - Chemical Formula
- C9H17NO6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMannose-binding protein C Not Available Humans - 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-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- N-acyl-alpha-hexosamines
- Alternative Parents
- O-glycosyl compounds / Oxanes / Monosaccharides / Acetamides / Secondary carboxylic acid amides / Secondary alcohols / Oxacyclic compounds / Acetals / Primary alcohols / Organopnictogen compounds show 4 more
- Substituents
- Acetal / Acetamide / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Glycosyl compound / Hydrocarbon derivative / Monosaccharide 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
- ZEVOCXOZYFLVKN-JGKVKWKGSA-N
- InChI
- InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m1/s1
- IUPAC Name
- N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
- SMILES
- [H][C@]1(CO)O[C@@]([H])(OC)[C@]([H])(NC(C)=O)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445750
- PubChem Substance
- 46508169
- ChemSpider
- 393301
- ZINC
- ZINC000005234411
- PDBe Ligand
- MAG
- PDB Entries
- 1fwu / 1fwv / 1g1r / 1g1t / 1gsl / 1led / 1m7d / 1uz8 / 1zpl / 2kmb … show 11 more
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 237.0 mg/mL ALOGPS logP -1.8 ALOGPS logP -2.6 Chemaxon logS 0 ALOGPS pKa (Strongest Acidic) 12.27 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 108.25 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 51.78 m3·mol-1 Chemaxon Polarizability 22.48 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 - 0.9132 Blood Brain Barrier - 0.9484 Caco-2 permeable - 0.7741 P-glycoprotein substrate Non-substrate 0.7054 P-glycoprotein inhibitor I Non-inhibitor 0.829 P-glycoprotein inhibitor II Non-inhibitor 0.8632 Renal organic cation transporter Non-inhibitor 0.947 CYP450 2C9 substrate Non-substrate 0.7715 CYP450 2D6 substrate Non-substrate 0.8486 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.9428 CYP450 2C9 inhibitor Non-inhibitor 0.9477 CYP450 2D6 inhibitor Non-inhibitor 0.9429 CYP450 2C19 inhibitor Non-inhibitor 0.9451 CYP450 3A4 inhibitor Non-inhibitor 0.9761 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9317 Ames test Non AMES toxic 0.671 Carcinogenicity Non-carcinogens 0.9768 Biodegradation Ready biodegradable 0.8067 Rat acute toxicity 1.7923 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9926 hERG inhibition (predictor II) Non-inhibitor 0.9423
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0v4i-6940000000-a9969711f6e636e296a0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-7fa233edd22133907390 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-0590000000-29a03d2099d030d99c12 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fl9-4940000000-04f3523d7be6f675bb06 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-5950000000-0417d19c1f9f0d3e750c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9400000000-45c1d11483f2ec74e97d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9300000000-a65b468145ca56d8d56f 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]- 152.06067 predictedDeepCCS 1.0 (2019) [M+H]+ 154.45622 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.98601 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMannose-binding protein C
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Receptor binding
- Specific Function
- Calcium-dependent lectin involved in innate immune defense. Binds mannose, fucose and N-acetylglucosamine on different microorganisms and activates the lectin complement pathway. Binds to late apop...
- Gene Name
- MBL2
- Uniprot ID
- P11226
- Uniprot Name
- Mannose-binding protein C
- Molecular Weight
- 26143.345 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52