2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose
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Identification
- Generic Name
- 2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose
- DrugBank Accession Number
- DB03539
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 200.1919
Monoisotopic: 200.079706882 - Chemical Formula
- C8H12N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChitotriosidase-1 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YJMIXNAZGREWGZ-GKHCUFPYSA-N
- InChI
- InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1
- IUPAC Name
- (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol
- SMILES
- [H][C@]1(O)[C@]([H])(O)[C@@]2([H])N=C(O[C@@]2([H])[C@]1([H])CO)N=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287668
- PubChem Substance
- 46506930
- ChemSpider
- 4449988
- ZINC
- ZINC000033821201
- PDBe Ligand
- ALI
- PDB Entries
- 1hki / 1hkm
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 11.8 mg/mL ALOGPS logP -1.4 ALOGPS logP -2.1 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 13.12 Chemaxon pKa (Strongest Basic) 2.66 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.64 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 44.95 m3·mol-1 Chemaxon Polarizability 18.91 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 - 0.6167 Blood Brain Barrier + 0.8491 Caco-2 permeable - 0.6828 P-glycoprotein substrate Non-substrate 0.7243 P-glycoprotein inhibitor I Non-inhibitor 0.9232 P-glycoprotein inhibitor II Non-inhibitor 0.9271 Renal organic cation transporter Non-inhibitor 0.8921 CYP450 2C9 substrate Non-substrate 0.7814 CYP450 2D6 substrate Non-substrate 0.7915 CYP450 3A4 substrate Non-substrate 0.6257 CYP450 1A2 substrate Non-inhibitor 0.7552 CYP450 2C9 inhibitor Non-inhibitor 0.8826 CYP450 2D6 inhibitor Non-inhibitor 0.9116 CYP450 2C19 inhibitor Non-inhibitor 0.8621 CYP450 3A4 inhibitor Non-inhibitor 0.9514 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.98 Ames test Non AMES toxic 0.5501 Carcinogenicity Non-carcinogens 0.9368 Biodegradation Not ready biodegradable 0.9187 Rat acute toxicity 2.1739 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9466 hERG inhibition (predictor II) Non-inhibitor 0.9152
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-7900000000-64570ce3a2eb453a8b30 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0490000000-675ad277ea8de4529f6b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fba-1920000000-a23b890a5ca23434cb24 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1900000000-172dfdb3495f11db3ced Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00mn-1900000000-4386344f6e03ea3c7065 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00fv-5900000000-30126d82ae422463155e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-3900000000-ed6d443f9d737778def0 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]- 143.45901 predictedDeepCCS 1.0 (2019) [M+H]+ 145.56676 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.46342 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsChitotriosidase-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Endochitinase activity
- Specific Function
- Degrades chitin, chitotriose and chitobiose. May participate in the defense against nematodes and other pathogens. Isoform 3 has no enzymatic activity.
- Gene Name
- CHIT1
- Uniprot ID
- Q13231
- Uniprot Name
- Chitotriosidase-1
- Molecular Weight
- 51680.985 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52