(S,E)-N-(3-(2-AMINO-3-(1H-INDOL-3-YL)PROPANAMIDO)-4-HYDROXYPHENYL)-3-(FURAN-2-YL)ACRYLAMIDE 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 LJFUORCUKCDUTO-GBVOTQBBSA-N
Smiles Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc3cc(NC(=O)\C=C\c4occc4)ccc3O
InChI
InChI=1S/C24H22N4O4.ClH/c25-19(12-15-14-26-20-6-2-1-5-18(15)20)24(31)28-21-13-16(7-9-22(21)29)27-23(30)10-8-17-4-3-11-32-17;/h1-11,13-14,19,26,29H,12,25H2,(H,27,30)(H,28,31);1H/b10-8+;/t19-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23ClN4O4
Molecular Weight 466.92
AlogP 2.73
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 133.38
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Influenza A virus
- 189000-194000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296418
PubChem 76324012
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