Details of the Drug

General Information of Drug (ID: DMRKIYB)

Drug Name
NA-alpha-D-glucosamine
Synonyms
N-Acetyl-alpha-D-glucosamine; N-acetyl-alpha-D-glucosamine; T13TI5GH3D; alpha-GlcNAc; 10036-64-3; 1rdn; 2-(ACETYLAMINO)-2-DEOXY-A-D-GLUCOPYRANOSE; 2-(acetylamino)-2-deoxy-D-glucose; 2-(acetylamino)-2-deoxy-alpha-D-glucopyranose; 2-Acetamido-2-deoxy-alpha-D-glucopyranose; AC1L335S; AC1Q5JMQ; CHEBI:44278; CHEMBL1234669; EINECS 233-115-1; N-((2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide; N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide; SCHEMBL19899; UNII-T13TI5GH3D; alpha-D-GlcNAc
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 221.21
Logarithm of the Partition Coefficient (xlogp) -1.7
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C8H15NO6
IUPAC Name
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Canonical SMILES
CC(=O)NC1C(C(C(OC1O)CO)O)O
InChI
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
InChIKey
OVRNDRQMDRJTHS-PVFLNQBWSA-N
Cross-matching ID
PubChem CID
82313
ChEBI ID
CHEMBL44278
CAS Number
10036-64-3
INTEDE ID
DR2111
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Glyceraldehyde-3-phosphate dehydrogenase (gap) DEVSIE6 A0A3A9YGB0_LACAI Substrate [1]
Phosphoglucomutase 3 (PGM3) DER0EN5 AGM1_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cloning, expression and characterization of a mucin-binding GAPDH from Lactobacillus acidophilus. Int J Biol Macromol. 2016 Oct;91:338-46.
2 Functional cloning and mutational analysis of the human cDNA for phosphoacetylglucosamine mutase: identification of the amino acid residues essential for the catalysis. Biochim Biophys Acta. 2000 Jul 24;1492(2-3):369-76.