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
UNII
E026V904RL
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.