(2S,4R)-N-(5-((E)-3-(FURAN-2-YL)ACRYLAMIDO)-2-HYDROXYPHENYL)-4-HYDROXYPYRROLIDINE-2-CARBOXAMIDE 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 LGHDJLXTOCXMSN-UEAVSPCUSA-N
Smiles Cl.O[C@H]1CN[C@@H](C1)C(=O)Nc2cc(NC(=O)\C=C\c3occc3)ccc2O
InChI
InChI=1S/C18H19N3O5.ClH/c22-12-9-15(19-10-12)18(25)21-14-8-11(3-5-16(14)23)20-17(24)6-4-13-2-1-7-26-13;/h1-8,12,15,19,22-23H,9-10H2,(H,20,24)(H,21,25);1H/b6-4+;/t12-,15+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20ClN3O5
Molecular Weight 393.82
AlogP 0.33
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 123.83
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Influenza A virus
- 109000-111000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296428
PubChem 76316675
CONTENTS