BIS(DIETHOXYPHOSPHORYL)N1,N4-BIS[BENZYLIDENEAMINO]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 WTQWIADFIILEBW-JKOZQQTKSA-N
Smiles CCOP(=O)(OCC)S\C(=N\N=C\c1ccccc1)\N2CCN(CC2)\C(=N/N=C/c3ccccc3)\SP(=O)(OCC)OCC
InChI
InChI=1S/C28H40N6O6P2S2/c1-5-37-41(35,38-6-2)43-27(31-29-23-25-15-11-9-12-16-25)33-19-21-34(22-20-33)28(44-42(36,39-7-3)40-8-4)32-30-24-26-17-13-10-14-18-26/h9-18,23-24H,5-8,19-22H2,1-4H3/b29-23+,30-24+,31-27+,32-28+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H40N6O6P2S2
Molecular Weight 682.73
AlogP 5.6
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 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cochliobolus pallescens
- - - - 32.8-75
Fusarium oxysporum
- - - - 24.8-66.5
Glomerella tucumanensis
- - - - 25.8-73.4

Cross References

Resources Reference
ChEMBL CHEMBL2252356
PubChem 76333636
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