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Identification
NameAlpha-Methyl-N-Acetyl-D-Glucosamine
Accession NumberDB04426  (DB02612, EXPT02108)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 235.2344
Monoisotopic: 235.105587281
Chemical FormulaC9H17NO6
InChI KeyZEVOCXOZYFLVKN-LJASKYJCSA-N
InChI
InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m0/s1
IUPAC Name
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILES
CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassAmino Sugars
Direct parentN-acyl-alpha-hexosamines
Alternative parentsO-glycosyl Compounds; Hexoses; Oxanes; Secondary Carboxylic Acid Amides; 1,2-Diols; Secondary Alcohols; Enolates; Polyamines; Carboxylic Acids; Acetals; Primary Alcohols
Substituentso-glycosyl compound; glycosyl compound; hexose monosaccharide; oxane; monosaccharide; secondary alcohol; 1,2-diol; carboxamide group; secondary carboxylic acid amide; acetal; carboxylic acid derivative; primary alcohol; polyamine; enolate; carboxylic acid; ether; alcohol; amine; organonitrogen compound
Classification descriptionThis compound belongs to the n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moeity in which the oxygen atom is replaced by an n-acyl group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption - 0.9132
Blood Brain Barrier - 0.9484
Caco-2 permeable - 0.7741
P-glycoprotein substrate Non-substrate 0.7054
P-glycoprotein inhibitor I Non-inhibitor 0.829
P-glycoprotein inhibitor II Non-inhibitor 0.8632
Renal organic cation transporter Non-inhibitor 0.947
CYP450 2C9 substrate Non-substrate 0.7715
CYP450 2D6 substrate Non-substrate 0.8486
CYP450 3A4 substrate Non-substrate 0.5
CYP450 1A2 substrate Non-inhibitor 0.9428
CYP450 2C9 substrate Non-inhibitor 0.9477
CYP450 2D6 substrate Non-inhibitor 0.9429
CYP450 2C19 substrate Non-inhibitor 0.9451
CYP450 3A4 substrate Non-inhibitor 0.9761
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9317
Ames test Non AMES toxic 0.671
Carcinogenicity Non-carcinogens 0.9768
Biodegradation Ready biodegradable 0.8067
Rat acute toxicity 1.7923 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9926
hERG inhibition (predictor II) Non-inhibitor 0.9423
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.37e+02 g/lALOGPS
logP-1.8ALOGPS
logP-2.6ChemAxon
logS0ALOGPS
pKa (strongest acidic)12.27ChemAxon
pKa (strongest basic)-0.78ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count4ChemAxon
polar surface area108.25ChemAxon
rotatable bond count3ChemAxon
refractivity51.78ChemAxon
polarizability22.97ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound1523687
PubChem Substance46508169
HETMAG
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Mannose-binding protein C

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mannose-binding protein C P11226 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
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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