Details of the Drug

General Information of Drug (ID: DMIV1WR)

• Drug Name: AS-12141
• Synonyms: D-GalNAc; GalNAc; N-Acetyl-D-Galactosamine; N-acetyl-galactosamine; N-Acetyl-Galactosamine; 14215-68-0; 2-Acetamido-2-Deoxy-D-Galactopyranose; 2-Acetamido-2-Deoxy-D-Galactopyranoside; 2-Acetamido-2-Deoxy-D-Galactose; 2-Acetamido-2-Deoxy-Galactopyranose; 2-Acetamido-2-Deoxy-Galactopyranoside; 2-Acetamido-2-Deoxy-Galactose; 2-Deoxy-2-Acetamido-D-Galactopyranose; 2-Deoxy-2-Acetamido-D-Galactopyranoside; 2-Deoxy-2-Acetamido-D-Galactose; 2-Deoxy-2-Acetamido-Galactopyranose; 2-Deoxy-2-Acetamido-Galactopyranoside; 2-Deoxy-2-Acetamido-Galactose
• #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-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
  Canonical SMILES: CC(=O)NC1C(C(C(OC1O)CO)O)O
  InChI: OVRNDRQMDRJTHS-KEWYIRBNSA-N
  InChIKey: 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
• Cross-matching ID:
  PubChem CID: 35717
  ChEBI ID: CHEBI:28037
  CAS Number: 1136-42-1
  INTEDE ID: DR2407

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Glyceraldehyde-3-phosphate dehydrogenase (gap) Main DME	DEVSIE6	A0A3A9YGB0_LACAI	Substrate	[1]

References

• [1] Cloning, expression and characterization of a mucin-binding GAPDH from Lactobacillus acidophilus. Int J Biol Macromol. 2016 Oct;91:338-46.