2-Acetamido-2-Deoxy-D-Glucono-1,5-Lactone
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Identification
- Generic Name
- 2-Acetamido-2-Deoxy-D-Glucono-1,5-Lactone
- DrugBank Accession Number
- DB02813
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 219.1919
Monoisotopic: 219.074287153 - Chemical Formula
- C8H13NO6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-hexosaminidase subunit beta Not Available Humans UChitinase B Not Available Serratia marcescens - 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 amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Alpha amino acid esters / Aminosaccharides / Delta valerolactones / Oxanes / Monosaccharides / Acetamides / Secondary carboxylic acid amides / Secondary alcohols / Carboxylic acid esters / Monocarboxylic acids and derivatives show 7 more
- Substituents
- Acetamide / Alcohol / Aliphatic heteromonocyclic compound / Alpha-amino acid ester / Amino saccharide / Carbonyl group / Carboxamide group / Carboxylic acid ester / Delta valerolactone / Delta_valerolactone show 17 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 09ICI1V6AX
- CAS number
- 19026-22-3
- InChI Key
- NELQYZRSPDCGRQ-DBRKOABJSA-N
- InChI
- InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1
- IUPAC Name
- N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-oxooxan-3-yl]acetamide
- SMILES
- CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 87901
- PubChem Substance
- 46505263
- ChemSpider
- 79304
- ZINC
- ZINC000005438581
- PDBe Ligand
- GDL
- PDB Entries
- 1o7a / 1ur8 / 1ur9 / 2xsb / 3kif / 3kih
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 233.0 mg/mL ALOGPS logP -2 ALOGPS logP -3 Chemaxon logS 0.03 ALOGPS pKa (Strongest Acidic) 11.6 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 116.09 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 45.88 m3·mol-1 Chemaxon Polarizability 20.29 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 - 0.8523 Blood Brain Barrier - 0.8786 Caco-2 permeable - 0.8226 P-glycoprotein substrate Non-substrate 0.7378 P-glycoprotein inhibitor I Non-inhibitor 0.8875 P-glycoprotein inhibitor II Non-inhibitor 0.9469 Renal organic cation transporter Non-inhibitor 0.958 CYP450 2C9 substrate Non-substrate 0.7219 CYP450 2D6 substrate Non-substrate 0.8541 CYP450 3A4 substrate Non-substrate 0.5947 CYP450 1A2 substrate Non-inhibitor 0.977 CYP450 2C9 inhibitor Non-inhibitor 0.9541 CYP450 2D6 inhibitor Non-inhibitor 0.9701 CYP450 2C19 inhibitor Non-inhibitor 0.9462 CYP450 3A4 inhibitor Non-inhibitor 0.9859 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9828 Ames test Non AMES toxic 0.7052 Carcinogenicity Non-carcinogens 0.972 Biodegradation Ready biodegradable 0.9214 Rat acute toxicity 1.6316 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.988 hERG inhibition (predictor II) Non-inhibitor 0.9671
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05fu-9300000000-bda5873f0b00727d55d4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-3ef988db9697e9344305 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-003r-8910000000-05f035b9c474ed815239 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-5930000000-29b9b03fae8158d2d486 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pe9-4920000000-54e06a0ce8833774dce1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9600000000-72d58c49a9e35d586b49 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9500000000-c87fbbfe15658615fd64 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]- 152.88345 predictedDeepCCS 1.0 (2019) [M+H]+ 155.27956 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.19208 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. DetailsChitinase B
- Kind
- Protein
- Organism
- Serratia marcescens
- Pharmacological action
- Unknown
- General Function
- Chitinase activity
- Specific Function
- Not Available
- Gene Name
- chiB
- Uniprot ID
- P11797
- Uniprot Name
- Chitinase B
- Molecular Weight
- 55463.97 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52