Details of the Drug

General Information of Drug (ID: DM4CSDH)

Drug Name

CS-8958

Synonyms

Inavir; Laninamivir octanoate; R-118958

Indication

Disease Entry	ICD 11	Status	REF
Influenza virus infection	1E30-1E32	Phase 3	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

472.5

Topological Polar Surface Area (xlogp)

0.4

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C21H36N4O8
IUPAC Name: (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Canonical SMILES: CCCCCCCC(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)OC)O
InChI: InChI=1S/C21H36N4O8/c1-4-5-6-7-8-9-16(28)32-11-14(27)18(31-3)19-17(24-12(2)26)13(25-21(22)23)10-15(33-19)20(29)30/h10,13-14,17-19,27H,4-9,11H2,1-3H3,(H,24,26)(H,29,30)(H4,22,23,25)/t13-,14+,17+,18+,19+/m0/s1
InChIKey: UKTIJASCFRNWCB-RMIBSVFLSA-N

Cross-matching ID

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	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT00803595) A Multinational Phase III Study of CS-8958 (MARVEL). U.S. National Institutes of Health.
2	Developing new antiviral agents for influenza treatment: what does the future hold Clin Infect Dis. 2009 Jan 1;48 Suppl 1:S3-13.
3	Current and future antiviral therapy of severe seasonal and avian influenza. Antiviral Res. 2008 Apr;78(1):91-102.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	Inhibition of neuraminidase inhibitor-resistant influenza virus by DAS181, a novel sialidase fusion protein. PLoS One. 2009 Nov 6;4(11):e7838.
6	US patent application no. 2010,0081,713, Compositions and methods for treating viral infections.
7	CN patent application no. 104447481, Benzoic acid thiourea anti-influenza virus compounds as well as preparation method and use thereof.
8	Neuraminidase inhibitory activities of flavonols isolated from Rhodiola rosea roots and their in vitro anti-influenza viral activities. Bioorg Med Chem. 2009 Oct 1;17(19):6816-23.