BIS(DIETHOXYPHOSPHORYL)N1,N4-BIS[(4-METHOXYPHENYL)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 PAEZEAOWSIVMPZ-DQYLKABQSA-N
Smiles CCOP(=O)(OCC)S\C(=N\N=C\c1ccc(OC)cc1)\N2CCN(CC2)\C(=N/N=C/c3ccc(OC)cc3)\SP(=O)(OCC)OCC
InChI
InChI=1S/C30H44N6O8P2S2/c1-7-41-45(37,42-8-2)47-29(33-31-23-25-11-15-27(39-5)16-12-25)35-19-21-36(22-20-35)30(48-46(38,43-9-3)44-10-4)34-32-24-26-13-17-28(40-6)18-14-26/h11-18,23-24H,7-10,19-22H2,1-6H3/b31-23+,32-24+,33-29+,34-30+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H44N6O8P2S2
Molecular Weight 742.78
AlogP 5.57
Hydrogen Bond Acceptor 16.0
Number of Rotational Bond 20.0
Polar Surface Area 215.65
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 48.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cochliobolus pallescens
- - - - 42.2-100
Fusarium oxysporum
- - - - 53.2-100
Glomerella tucumanensis
- - - - 36.4-100

Cross References

Resources Reference
ChEMBL CHEMBL2252358
PubChem 76333637
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