N'1,N'4-DIBENZYLIDENEPIPERAZINE-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 CFYHYLHXOAYNRM-YHARCJFQSA-N
Smiles S=C(N\N=C\c1ccccc1)N2CCN(CC2)C(=S)N\N=C\c3ccccc3
InChI
InChI=1S/C20H22N6S2/c27-19(23-21-15-17-7-3-1-4-8-17)25-11-13-26(14-12-25)20(28)24-22-16-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2,(H,23,27)(H,24,28)/b21-15+,22-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N6S2
Molecular Weight 410.56
AlogP 5.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 119.44
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cochliobolus pallescens
- - - - 20.6-57.4
Fusarium oxysporum
- - - - 14.3-48.8
Glomerella tucumanensis
- - - - 14.1-53.6

Cross References

Resources Reference
ChEMBL CHEMBL2252355
PubChem 76319159
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