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
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-[(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
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-KEWYIRBNSA-N
Cross-matching ID
PubChem CID
35717
ChEBI ID
CHEMBL469447
CAS Number
1136-42-1
INTEDE ID
DR2407
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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]
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.