N-(3,5-DIFLUOROPHENYL)-2-(5-FLUORO-2-OXO-1,2-DIHYDRO-3HINDOL-3-YLIDENE)-1-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 AKQXNUCQYMXXPN-UHFFFAOYSA-N
Smiles Fc1ccc2NC(=O)\C(=N/NC(=S)Nc3cc(F)cc(F)c3)\c2c1
InChI
InChI=1S/C15H9F3N4OS/c16-7-1-2-12-11(6-7)13(14(23)20-12)21-22-15(24)19-10-4-8(17)3-9(18)5-10/h1-6H,(H2,19,22,24)(H,20,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H9F3N4OS
Molecular Weight 350.32
AlogP 3.78
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(%)
Arthroderma otae
- - - - 40
Aspergillus flavus
- - - - 0
Canavalia ensiformis
- 150700 - - 80.2
Candida albicans
- - - - 0
Candida glabrata
- - - - 0
Fusarium solani
- - - - 0
Trichophyton longifusum
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL2285987
PubChem 76320059
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