N-(2,5-DIMETHOXYPHENYL)-2-(5-NITRO-2-OXO-1,2-DIHYDRO-3H-INDOL-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 XCWXCLIDJNBKBU-UHFFFAOYSA-N
Smiles COc1ccc(OC)c(NC(=S)N\N=C\2/C(=O)Nc3ccc(cc23)[N+](=O)[O-])c1
InChI
InChI=1S/C17H15N5O5S/c1-26-10-4-6-14(27-2)13(8-10)19-17(28)21-20-15-11-7-9(22(24)25)3-5-12(11)18-16(15)23/h3-8H,1-2H3,(H,18,20,23)(H2,19,21,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15N5O5S
Molecular Weight 401.4
AlogP 3.03
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 161.88
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Arthroderma otae
- - - - 20
Aspergillus flavus
- - - - 40
Candida albicans
- - - - 0
Candida glabrata
- - - - 0
Fusarium solani
- - - - 0
Homo sapiens
- - - - 11-34.5

Cross References

Resources Reference
ChEMBL CHEMBL2236951
CONTENTS