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Identification
Name3ar,5r,6s,7r,7ar-5-Hydroxymethyl-2-Methyl-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D]Thiazole-6,7-Diol
Accession NumberDB03747  (EXPT02338)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 219.258
Monoisotopic: 219.056528599
Chemical FormulaC8H13NO4S
InChI KeyDRHXTSWSUAJOJZ-GWVFRZDISA-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+/m0/s1
IUPAC Name
(3aR,5S,6R,7S,7aR)-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILES
CC1=N[[email protected]]2[[email protected]](O[C@@H](CO)[[email protected]](O)[[email protected]]2O)S1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Beta-hexosaminidase subunit betaProteinunknownNot AvailableHumanP07686 details
B-N-acetylhexosaminidaseProteinunknownNot AvailableStreptomyces plicatusO85361 details
Related Articles
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5941
Blood Brain Barrier-0.6483
Caco-2 permeable-0.6963
P-glycoprotein substrateNon-substrate0.5989
P-glycoprotein inhibitor INon-inhibitor0.9381
P-glycoprotein inhibitor IINon-inhibitor0.9919
Renal organic cation transporterNon-inhibitor0.8274
CYP450 2C9 substrateNon-substrate0.7649
CYP450 2D6 substrateNon-substrate0.7789
CYP450 3A4 substrateNon-substrate0.5673
CYP450 1A2 substrateNon-inhibitor0.6725
CYP450 2C9 inhibitorNon-inhibitor0.8268
CYP450 2D6 inhibitorNon-inhibitor0.9233
CYP450 2C19 inhibitorNon-inhibitor0.7902
CYP450 3A4 inhibitorNon-inhibitor0.9677
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8291
Ames testNon AMES toxic0.5365
CarcinogenicityNon-carcinogens0.9477
BiodegradationNot ready biodegradable0.951
Rat acute toxicity2.2086 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.977
hERG inhibition (predictor II)Non-inhibitor0.9341
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility18.6 mg/mLALOGPS
logP-1ALOGPS
logP-1.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)12.81ChemAxon
pKa (Strongest Basic)2.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.28 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.3 m3·mol-1ChemAxon
Polarizability21.24 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbohydrates and carbohydrate conjugates
Sub ClassMonosaccharides
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Oxane
  • Monosaccharide
  • Meta-thiazoline
  • Monothioacetal
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thioether
  • Hydrocarbon derivative
  • Primary alcohol
  • Organonitrogen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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
Molecular Weight:
63110.745 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 ]
Kind
Protein
Organism
Streptomyces plicatus
Pharmacological action
unknown
General Function:
Beta-n-acetylhexosaminidase activity
Specific Function:
Not Available
Gene Name:
hex
Uniprot ID:
O85361
Molecular Weight:
55193.595 Da
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23