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
Logarithm of the Partition Coefficient (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
PubChem CID
9847629
ChEBI ID
CHEBI:134741
CAS Number
203120-46-1
DrugBank ID
DB11888
TTD ID
D04VSM

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]
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.