N-Acetyl-glucosamine thiazoline
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Identification
- Generic Name
- N-Acetyl-glucosamine thiazoline
- DrugBank Accession Number
- DB03747
- Background
N-Acetyl-glucosamine thiazoline (NAG-thiazoline) is an analog of the oxazolinium bicyclic intermediate leading from N-acetylglucosamine to 1,6-anhydro-N-acetylmuramic acid.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 219.258
Monoisotopic: 219.056528599 - Chemical Formula
- C8H13NO4S
- Synonyms
- NAG-thiazoline
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-hexosaminidase subunit beta Not Available Humans UB-N-acetylhexosaminidase Not Available Streptomyces plicatus - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Monosaccharides
- Alternative Parents
- Oxanes / Thiazolines / Monothioacetals / Secondary alcohols / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Azacyclic compounds / Primary alcohols / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteropolycyclic compound / Azacycle / Hydrocarbon derivative / Meta-thiazoline / Monosaccharide / Monothioacetal / Organic 1,3-dipolar compound / Organic nitrogen compound / Organoheterocyclic compound
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- pyranothiazole (CHEBI:44507)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ML5FHL557A
- CAS number
- 179030-22-9
- InChI Key
- DRHXTSWSUAJOJZ-FMDGEEDCSA-N
- InChI
- InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
- IUPAC Name
- (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
- SMILES
- [H][C@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1([H])N=C(C)S2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289024
- PubChem Substance
- 46508064
- ChemSpider
- 4451076
- BindingDB
- 50327038
- 2597521
- ChEMBL
- CHEMBL257158
- ZINC
- ZINC000016051892
- PDBe Ligand
- NGT
- PDB Entries
- 1hp5 / 1np0 / 2chn / 2epn / 2gk1 / 2w92 / 2wk2 / 2wly / 2wlz / 2wm0 … show 7 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 18.6 mg/mL ALOGPS logP -1 ALOGPS logP -1.4 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 12.81 Chemaxon pKa (Strongest Basic) 2.29 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 82.28 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 50.3 m3·mol-1 Chemaxon Polarizability 21.14 Å3 Chemaxon Number of Rings 2 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 - 0.5941 Blood Brain Barrier - 0.6483 Caco-2 permeable - 0.6963 P-glycoprotein substrate Non-substrate 0.5989 P-glycoprotein inhibitor I Non-inhibitor 0.9381 P-glycoprotein inhibitor II Non-inhibitor 0.9919 Renal organic cation transporter Non-inhibitor 0.8274 CYP450 2C9 substrate Non-substrate 0.7649 CYP450 2D6 substrate Non-substrate 0.7789 CYP450 3A4 substrate Non-substrate 0.5673 CYP450 1A2 substrate Non-inhibitor 0.6725 CYP450 2C9 inhibitor Non-inhibitor 0.8268 CYP450 2D6 inhibitor Non-inhibitor 0.9233 CYP450 2C19 inhibitor Non-inhibitor 0.7902 CYP450 3A4 inhibitor Non-inhibitor 0.9677 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8291 Ames test Non AMES toxic 0.5365 Carcinogenicity Non-carcinogens 0.9477 Biodegradation Not ready biodegradable 0.951 Rat acute toxicity 2.2086 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.977 hERG inhibition (predictor II) Non-inhibitor 0.9341
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pb9-9410000000-6f675ff93fffb3103b68 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0090000000-cde75c8e47a684f90bc2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-1690000000-382cc67634d799826218 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-6920000000-f54167897ee78880e2fb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f7k-6900000000-b32be74b6c3f26bbf5bb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-8910000000-32f6581d69925d48df8d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-02294ff4952ef7c56174 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]- 156.28905 predictedDeepCCS 1.0 (2019) [M+H]+ 158.23302 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.32425 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-hexosaminidase subunit beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Responsible for the degradation of GM2 gangliosides, and a variety of other molecules containing terminal N-acetyl hexosamines, in the brain and other tissues.
- Gene Name
- HEXB
- Uniprot ID
- P07686
- Uniprot Name
- Beta-hexosaminidase subunit beta
- Molecular Weight
- 63110.745 Da
References
2. DetailsB-N-acetylhexosaminidase
- Kind
- Protein
- Organism
- Streptomyces plicatus
- Pharmacological action
- Unknown
- General Function
- Beta-n-acetylhexosaminidase activity
- Specific Function
- Not Available
- Gene Name
- hex
- Uniprot ID
- O85361
- Uniprot Name
- B-N-acetylhexosaminidase
- Molecular Weight
- 55193.595 Da
Drug created at June 13, 2005 13:24 / Updated at May 04, 2023 00:49