(Z)-2-(5-FLUORO-2-OXOINDOLIN-3-YLIDENE)-N-P-TOLYLHYDRAZINECARBOTHIOAMIDE

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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 GCEUALFTRSQMMS-UHFFFAOYSA-N
Smiles Cc1ccc(NC(=S)N\N=C\2/C(=O)Nc3ccc(F)cc23)cc1
InChI
InChI=1S/C16H13FN4OS/c1-9-2-5-11(6-3-9)18-16(23)21-20-14-12-8-10(17)4-7-13(12)19-15(14)22/h2-8H,1H3,(H2,18,21,23)(H,19,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13FN4OS
Molecular Weight 328.36
AlogP 3.86
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 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3000-4800 - - -
Mus musculus
- 8200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL229474
PubChem 8154747
SureChEMBL SCHEMBL13008032
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