Details of the Drug

General Information of Drug (ID: DMAEY9X)

• Drug Name: Sialic acid
• Synonyms: Lactaminic acid; N-Acetyl-a-neuraminate; Neuraminic acid N-acetate; Neuraminic acid, N-acetyl-; O-sialic acid; Oprea1_149877; SCHEMBL2619258; SQVRNKJHWKZAKO-UHFFFAOYSA-N; SY012200; TRA-0206530; sialic acid; (-)-N-Acetylneuraminic acid,synthetic; 131-48-6; 489-46-3; 9724BDBF-717D-4312-8E53-2EC71ECF2DE6; AKOS025243615; CHEMBL112030; D-glycero-D-galacto-2-Nonulosonic acid, 5-(acetylamino)-3,5-dideoxy-; DB-042034; DTXSID80964136; MFCD00006620; N-Acetylneuraminic Acid, Synthetic; NSC-111756; NSC111756; SCHEMBL11936589
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 309.27
  Logarithm of the Partition Coefficient (xlogp); -3.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C11H19NO9
  IUPAC Name: 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
  Canonical SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
  InChI: SQVRNKJHWKZAKO-UHFFFAOYSA-N
  InChIKey: 1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)
• Cross-matching ID:
  PubChem CID: 906
  CAS Number: 489-46-3
  INTEDE ID: DR2150

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
N-acetylneuraminate lyase (nanA) Main DME	DE3OGM0	NANA_FUSNN	Substrate	[1]

References

• [1] Crystal structures and kinetics of N-acetylneuraminate lyase from Fusobacterium nucleatum. Acta Crystallogr F Struct Biol Commun. 2018 Nov 1;74(Pt 11):725-732.