2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose

Identification

Name
2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose
Accession Number
DB03539  (EXPT02280)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 200.1919
Monoisotopic: 200.079706882
Chemical Formula
C8H12N2O4
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UChitotriosidase-1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5287668
PubChem Substance
46506930
ChemSpider
4449988
HET
ALI
PDB Entries
1hki / 1hkm

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility11.8 mg/mLALOGPS
logP-1.4ALOGPS
logP-2.1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)13.12ChemAxon
pKa (Strongest Basic)2.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.64 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.95 m3·mol-1ChemAxon
Polarizability18.91 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6167
Blood Brain Barrier+0.8491
Caco-2 permeable-0.6828
P-glycoprotein substrateNon-substrate0.7243
P-glycoprotein inhibitor INon-inhibitor0.9232
P-glycoprotein inhibitor IINon-inhibitor0.9271
Renal organic cation transporterNon-inhibitor0.8921
CYP450 2C9 substrateNon-substrate0.7814
CYP450 2D6 substrateNon-substrate0.7915
CYP450 3A4 substrateNon-substrate0.6257
CYP450 1A2 substrateNon-inhibitor0.7552
CYP450 2C9 inhibitorNon-inhibitor0.8826
CYP450 2D6 inhibitorNon-inhibitor0.9116
CYP450 2C19 inhibitorNon-inhibitor0.8621
CYP450 3A4 inhibitorNon-inhibitor0.9514
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.98
Ames testNon AMES toxic0.5501
CarcinogenicityNon-carcinogens0.9368
BiodegradationNot ready biodegradable0.9187
Rat acute toxicity2.1739 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9466
hERG inhibition (predictor II)Non-inhibitor0.9152
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:15