Details of the Drug

General Information of Drug (ID: DMIAM5L)

• Drug Name: 2-Deoxy-2,3-Dehydro-N-Acetyl-Neuraminic Acid
• Synonyms: 24967-27-9; Neu5Ac2en; 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid; N-Acetyl-2,3-dehydro-2-deoxyneuraminic acid; 2-deoxy-2,3-dehydro-n-acetyl-neuraminic acid; 2,3-Dehydro-2-deoxy-N-acetylneuraminic acid; N-Acetyl-2,3-didehydro-2-deoxyneuraminic acid; EINECS 246-550-7; CHEMBL96712; CHEBI:28062; C11H17NO8; (2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid; 1,3-Dehydro-2-deoxy-N-acetylneuraminic acid
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 291.25
  Topological Polar Surface Area (xlogp); -2.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C11H17NO8
  IUPAC Name: (2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
  Canonical SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O
  InChI: InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
  InChIKey: JINJZWSZQKHCIP-UFGQHTETSA-N
• Cross-matching ID:
  PubChem CID: 65309
  ChEBI ID: CHEBI:28062
  CAS Number: 24967-27-9
  DrugBank ID: DB03991
  TTD ID: D06BSN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Influenza Neuraminidase (Influ NA)	TT50QJ3	NRAM_I33A0	Inhibitor	[1]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
• [2] Current and future antiviral therapy of severe seasonal and avian influenza. Antiviral Res. 2008 Apr;78(1):91-102.
• [3] Developing new antiviral agents for influenza treatment: what does the future hold Clin Infect Dis. 2009 Jan 1;48 Suppl 1:S3-13.
• [4] Inhibition of neuraminidase inhibitor-resistant influenza virus by DAS181, a novel sialidase fusion protein. PLoS One. 2009 Nov 6;4(11):e7838.
• [5] US patent application no. 2010,0081,713, Compositions and methods for treating viral infections.
• [6] CN patent application no. 104447481, Benzoic acid thiourea anti-influenza virus compounds as well as preparation method and use thereof.