BIS(DIETHOXYPHOSPHORYL)N1,N4-BIS[(4-NITROPHENYL)METHYLENEAMINO]PIPERAZINE-1,4-DICARBOXIMIDOTHIOATE

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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 KIYXIMJWIJGWFT-GGCFCEMTSA-N
Smiles CCOP(=O)(OCC)S\C(=N\N=C\c1ccc(cc1)[N+](=O)[O-])\N2CCN(CC2)\C(=N\N=C\c3ccc(cc3)[N+](=O)[O-])\SP(=O)(OCC)OCC
InChI
InChI=1S/C28H38N8O10P2S2/c1-5-43-47(41,44-6-2)49-27(31-29-21-23-9-13-25(14-10-23)35(37)38)33-17-19-34(20-18-33)28(50-48(42,45-7-3)46-8-4)32-30-22-24-11-15-26(16-12-24)36(39)40/h9-16,21-22H,5-8,17-20H2,1-4H3/b29-21+,30-22+,31-27-,32-28+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H38N8O10P2S2
Molecular Weight 772.73
AlogP 5.39
Hydrogen Bond Acceptor 18.0
Number of Rotational Bond 20.0
Polar Surface Area 288.83
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 50.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cochliobolus pallescens
- - - - 35.6-89.2
Fusarium oxysporum
- - - - 27.5-62.6
Glomerella tucumanensis
- - - - 25.8-65.2

Cross References

Resources Reference
ChEMBL CHEMBL2252241
PubChem 76326374
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