SID56436734

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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 KDWBMZLQPODRSV-UHFFFAOYSA-N
Smiles Fc1ccc(NC(=O)c2ccccc2)cc1Cl
InChI
InChI=1S/C13H9ClFNO/c14-11-8-10(6-7-12(11)15)16-13(17)9-4-2-1-3-5-9/h1-8H,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9ClFNO
Molecular Weight 249.67
AlogP 3.48
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 29.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 5700 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1370243
PubChem 569594
ZINC ZINC00077665
CONTENTS