Details of the Drug

General Information of Drug (ID: DML7UVA)

Drug Name
NAG 1-phosphate
Synonyms
N-Acetyl-glucosamine 1-phosphate; N-Acetylglucosamine 1-phosphate; N-Acetylglucosamine-1-phosphate; SCHEMBL5679031; delta-glucosamine 1-phosphate; 2-acetamido-2-deoxy-1-O-phosphono-D-glucopyranose; 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate; 6866-69-9; AC1L990N; C04256; CHEBI:7125; CTK2F5371; DTXSID90988348; N-Acetyl-D-glucosamine 1-phosphate; N-acetyl-alpha-delta-glucosamine 1-phosphate; N-acetyl-delta-glucosamine 1-phosphate; N-ACETYL-D-GLUCOSAMINE-1-P; bmse000163
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 301.19
Logarithm of the Partition Coefficient (xlogp) -3.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C8H16NO9P
IUPAC Name
[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
Canonical SMILES
CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
InChI
InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1
InChIKey
FZLJPEPAYPUMMR-RTRLPJTCSA-N
Cross-matching ID
PubChem CID
440272
ChEBI ID
CHEMBL7125
CAS Number
6866-69-9
INTEDE ID
DR2112
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
UDP-N-acetylhexosamine pyrophosphorylase (AGX)
Main DME 		DETYWG5 UAP1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Crystal structures of two human pyrophosphorylase isoforms in complexes with UDPGlc(Gal)NAc: role of the alternatively spliced insert in the enzyme oligomeric assembly and active site architecture. EMBO J. 2001 Nov 15;20(22):6191-202.