OSELTAMIVIR

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Synonyms
Status
Molecule Category Free-form
ATC J05AH02
UNII 20O93L6F9H
EPA CompTox DTXSID9044291

Structure

InChI Key VSZGPKBBMSAYNT-RRFJBIMHSA-N
Smiles CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChI
InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H28N2O4
Molecular Weight 312.41
AlogP 1.29
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 90.65
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 0.06-755 - 0.1-7.9 17-100
Enzyme
- 0.06-755 - 0.1-7.9 17-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
H3N2 subtype
- 260 - - -
H5N1 subtype
- 60-100 - - -
H9N2 subtype
- 19.1 - - -
Influenza A virus
1.4-90 0.06-976.71 - 0.1 -
Influenza A virus (A/Aichi/2/1968(H3N2))
990 1.55 - - -
Influenza A virus (A/Anhui/1/2005(H5N1))
- 210 - - 91-95.5
Influenza A virus (A/California/04/2009(H1N1))
- 2.5-50 - - -
Influenza A virus (A/California/07/2009(H1N1))
- 1-10 - - -
Influenza A virus (A/Chicken/Laos/Xaythiani 26/2006(H5N1))
- 0.2-900 - - -
Influenza A virus (A/Hong Kong/1/1968(H3N2))
- 0.2-4 - - -
Influenza A virus (A/Hong Kong/498/97(H3N2))
14.77 0.8 - - -
Influenza A virus (A/Hong Kong/68(H3N2))
2 - - - -
Influenza A virus (A/Hong Kong/7/1987(H3N2))
800 - - - -
Influenza A virus (A/New Caledonia/20/1999(H1N1))
- 1.5-11.9 - - -
Influenza A virus (A/New York/18/2009(H1N1))
160 - - - -
Influenza A virus (A/Perth/16/2009(H3N2))
- 1.39 - - -
Influenza A virus (A/Puerto Rico/8/1934(H1N1))
8.26-600 0.3-200 - - 25.7
Influenza A virus (A/Puerto Rico/8/34(H1N1))
- - - - 30
Influenza A virus (A/Sydney/5/1997(H3N2))
98 - - - -
Influenza A virus (A/Taiwan/1/1986(H1N1))
50 - - - -
Influenza A virus (A/Texas/12/2007(H3N2))
- 5.49-430.59 - - -
Influenza A virus (A/Thailand/1(KAN-1)/2004(H5N1))
- 0.2-0.3 - 0.1 -
Influenza A virus (A/Turkey/651242/2006(H5N1))
- 10.8-136.9 - 7.9 -
Influenza A virus (A/WSN/1933(H1N1))
0.06-400 20-579 - - 72.6
Influenza A virus (A/Washington/01/2007(H3N2))
- 0.16-0.44 - - -
Influenza A virus (A/Wisconsin/67/2005(H3N2))
- 3.44 - - -
Influenza A virus (A/X-31(H3N2))
110 - - - -
Influenza A virus (A/Yamagata/32/1989(H1N1))
- 1.54 - - -
Influenza A virus (A/chicken/Sandong/Li/2008(H9N2))
500 1.7 - - -
Influenza A virus (A/chicken/Shandong/LY/2008(H9N2))
240 2.8 - - -
Influenza A virus (A/chicken/Yogjakarta/BBVet-IX/2004(H5N1))
- 3.7-4.9 - 4.9 -
Influenza A virus (A/duck/Laos/25/2006(H5N1))
- 0.1-0.1 - 1.1 -
Influenza A virus (A/duck/Minnesota/1525/1981(H5N1))
110-140 - - - -
Influenza A virus (A/environment/Viet Nam/1203/2004(H5N1))
- 0.2-498.9 - - -
Influenza A virus (A/gull/Pennsylvania/4175/83(H5N1))
280 - - - -
Influenza A virus (A/swine/Belzig/2/2001(H1N1))
- 0.2 - - -
Influenza A virus (A/udorn/1972(H3N2))
1 - - - -
Influenza A virus (A/whooper swan/Mongolia/1/2009(H5N1))
- 1.2-1.5 - 0.9 -
Influenza A virus (H1N1)
200 64 - - -
Influenza A virus H3N2
- 3-18.5 - - -
Influenza B virus
50 3.09-188.4 - 6-60.7 -
Influenza B virus (B/Brisbane/60/2008)
- 45.39 - - -
Influenza B virus (B/Harbin/07/94)
583 - - - -
Influenza B virus (B/Lee/40)
820 - - - -
Influenza B virus (B/Memphis/3/89)
- - - 1.1 -
Influenza B virus (B/Panama/45/1990)
60 - - - -
Influenza B virus (B/Perth/211/2001)
- 104.4-708 - 9.9-84 -
influenza A virus
10-820 0.51-210 - - 17-100

Cross References

Resources Reference
ChEBI 7798
ChEMBL CHEMBL1229
DrugBank DB00198
DrugCentral 2001
FDA SRS 20O93L6F9H
Human Metabolome Database HMDB0014343
KEGG C08092
PharmGKB PA450721
PubChem 65028
SureChEMBL SCHEMBL32035
ZINC ZINC000003929508
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