N'1,N'4-BIS(4-METHOXYBENZYLIDENE)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 XQZUHJIKMOJVBU-DFEHQXHXSA-N
Smiles COc1ccc(\C=N\NC(=S)N2CCN(CC2)C(=S)N\N=C\c3ccc(OC)cc3)cc1
InChI
InChI=1S/C22H26N6O2S2/c1-29-19-7-3-17(4-8-19)15-23-25-21(31)27-11-13-28(14-12-27)22(32)26-24-16-18-5-9-20(30-2)10-6-18/h3-10,15-16H,11-14H2,1-2H3,(H,25,31)(H,26,32)/b23-15+,24-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26N6O2S2
Molecular Weight 470.61
AlogP 5.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 137.9
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cochliobolus pallescens
- - - - 28.6-67.2
Fusarium oxysporum
- - - - 35.3-66.8
Glomerella tucumanensis
- - - - 22.1-65.9

Cross References

Resources Reference
ChEMBL CHEMBL2252357
PubChem 76329993
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