SID24788294

/static/temp/default.svg Search structure
Molecule Category Free-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 GGEJXUXPXPVWNW-UHFFFAOYSA-N
Smiles O=C(OCCN1C(=O)c2ccccc2C1=O)c3ccccc3
InChI
InChI=1S/C17H13NO4/c19-15-13-8-4-5-9-14(13)16(20)18(15)10-11-22-17(21)12-6-2-1-3-7-12/h1-9H,10-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13NO4
Molecular Weight 295.29
AlogP 2.37
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 63.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
55000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL1526438
PubChem 711247
CONTENTS