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Identification
Name2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose
Accession NumberDB03539  (EXPT02280)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 200.1919
Monoisotopic: 200.079706882
Chemical FormulaC8H12N2O4
InChI KeyYJMIXNAZGREWGZ-REQIZBSHSA-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-/m0/s1
IUPAC Name
(3aR,4S,5S,6S,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILES
OC[C@H]1[C@H](O)[C@@H](O)[C@H]2N=C(O[C@@H]12)N=C
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassCyclic alcohols and derivatives
Direct ParentCyclic alcohols and derivatives
Alternative Parents
Substituents
  • Cyclic alcohol
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organonitrogen compound
  • Imine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrateNon-inhibitor0.8826
CYP450 2D6 substrateNon-inhibitor0.9116
CYP450 2C19 substrateNon-inhibitor0.8621
CYP450 3A4 substrateNon-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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Chitotriosidase-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Chitotriosidase-1 Q13231 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21