Details of the Drug

General Information of Drug (ID: DMZO0EI)

Drug Name

2,4-Deoxy-4-Guanidino-5-N-Acetyl-Neuraminic Acid

Synonyms

2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEURAMINIC ACID; AC1NRBJW; 4-guanidino-2,4-dideoxy-N-acetylneuraminic acid; 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-D-erythro-L-manno-nononic acid; (4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

334.33

Logarithm of the Partition Coefficient (xlogp)

-3.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C12H22N4O7
IUPAC Name: (2R,4R,5S,6R)-5-acetamido-4-(diaminomethylideneamino)-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Canonical SMILES: CC(=O)N[C@H]1[C@@H](C[C@@H](O[C@H]1[C@@H]([C@H](CO)O)O)C(=O)O)N=C(N)N
InChI: InChI=1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7-,8+,9-,10-/m1/s1
InChIKey: DAAUVSVERFXBSX-WHSUVHHGSA-N

Cross-matching ID

PubChem CID: 46936668
DrugBank ID: DB03420
TTD ID: D0D8WQ

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.