N'1,N'4-BIS(4-NITROBENZYLIDENE)PIPERAZINE-1,4-BIS(CARBOTHIOHYDRAZIDE)

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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 HGPFRHZWAWIGEO-JFMUQQRKSA-N
Smiles [O-][N+](=O)c1ccc(\C=N\NC(=S)N2CCN(CC2)C(=S)N\N=C\c3ccc(cc3)[N+](=O)[O-])cc1
InChI
InChI=1S/C20H20N8O4S2/c29-27(30)17-5-1-15(2-6-17)13-21-23-19(33)25-9-11-26(12-10-25)20(34)24-22-14-16-3-7-18(8-4-16)28(31)32/h1-8,13-14H,9-12H2,(H,23,33)(H,24,34)/b21-13+,22-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N8O4S2
Molecular Weight 500.55
AlogP 4.96
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 211.08
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cochliobolus pallescens
- - - - 22.7-59.6
Fusarium oxysporum
- - - - 16.2-44.8
Glomerella tucumanensis
- - - - 11.6-46.6

Cross References

Resources Reference
ChEMBL CHEMBL2252359
PubChem 76315479
CONTENTS