(Z)-2-(6-CHLORO-5-FLUORO-2-OXOINDOLIN-3-YLIDENE)-N-(4-CHLOROPHENYL)HYDRAZINECARBOTHIOAMIDE

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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 BZJUEMYRZNINMX-UHFFFAOYSA-N
Smiles Fc1cc2\C(=N\NC(=S)Nc3ccc(Cl)cc3)\C(=O)Nc2cc1Cl
InChI
InChI=1S/C15H9Cl2FN4OS/c16-7-1-3-8(4-2-7)19-15(24)22-21-13-9-5-11(18)10(17)6-12(9)20-14(13)23/h1-6H,(H2,19,22,24)(H,20,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H9Cl2FN4OS
Molecular Weight 383.23
AlogP 4.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 97.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 43000-48000 - - -
Mus musculus
- 69000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237419
PubChem 76329856
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