BIS(DIETHOXYPHOSPHORYL)N1,N4-BIS[(2-CHLOROPHENYL)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 YQMRUXXIADYQHR-GNGADACMSA-N
Smiles CCOP(=O)(OCC)S\C(=N\N=C\c1ccccc1Cl)\N2CCN(CC2)\C(=N/N=C/c3ccccc3Cl)\SP(=O)(OCC)OCC
InChI
InChI=1S/C28H38Cl2N6O6P2S2/c1-5-39-43(37,40-6-2)45-27(33-31-21-23-13-9-11-15-25(23)29)35-17-19-36(20-18-35)28(46-44(38,41-7-3)42-8-4)34-32-22-24-14-10-12-16-26(24)30/h9-16,21-22H,5-8,17-20H2,1-4H3/b31-21+,32-22+,33-27+,34-28+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H38Cl2N6O6P2S2
Molecular Weight 751.62
AlogP 6.93
Hydrogen Bond Acceptor 14.0
Number of Rotational Bond 18.0
Polar Surface Area 197.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cochliobolus pallescens
- - - - 47.7-88.2
Fusarium oxysporum
- - - - 56.8-100
Glomerella tucumanensis
- - - - 55.2-85.6

Cross References

Resources Reference
ChEMBL CHEMBL2252243
PubChem 76311928
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