(2S)-2-AMINO-N-(5-((E)-3-(3,4-DIHYDROXYPHENYL)ACRYLAMIDO)-2-HYDROXYPHENYL)-3-METHYLPENTANAMIDE 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 YMVWZCNJZKIPST-QQKBBJKVSA-N
Smiles Cl.CC[C@H](C)[C@H](N)C(=O)Nc1cc(NC(=O)\C=C\c2ccc(O)c(O)c2)ccc1O
InChI
InChI=1S/C21H25N3O5.ClH/c1-3-12(2)20(22)21(29)24-15-11-14(6-8-16(15)25)23-19(28)9-5-13-4-7-17(26)18(27)10-13;/h4-12,20,25-27H,3,22H2,1-2H3,(H,23,28)(H,24,29);1H/b9-5+;/t12-,20-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26ClN3O5
Molecular Weight 435.9
AlogP 2.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 144.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Influenza A virus
- 1.7-12 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296431
PubChem 76331246
CONTENTS