OSELTAMIVIR CARBOXYLATE HYDROCHLORIDE

/static/temp/default.svg Search structure
Molecule Category Salt-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key OTBMMOBYSNFNOE-LUHWTZLKSA-N
Smiles Cl.CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(=O)C)C(=O)O
InChI
InChI=1S/C14H24N2O4.ClH/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17;/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);1H/t11-,12+,13+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H25ClN2O4
Molecular Weight 320.81
AlogP -2.01
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 101.65
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Influenza A virus
- 113000-140000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296412
PubChem 66545297
CONTENTS