N1,N4-DIBENZYL-N1,N4-BIS(4-ETHOXYPHENYL)FUMARAMIDE

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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 ZWDVATNLINUDEM-WCWDXBQESA-N
Smiles CCOc1ccc(cc1)N(Cc2ccccc2)C(=O)\C=C\C(=O)N(Cc3ccccc3)c4ccc(OCC)cc4
InChI
InChI=1S/C34H34N2O4/c1-3-39-31-19-15-29(16-20-31)35(25-27-11-7-5-8-12-27)33(37)23-24-34(38)36(26-28-13-9-6-10-14-28)30-17-21-32(22-18-30)40-4-2/h5-24H,3-4,25-26H2,1-2H3/b24-23+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O4
Molecular Weight 534.64
AlogP 6.59
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 59.08
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 35900-44030 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- 35900 - - -
Equus caballus
- 44030 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296117
PubChem 76331215
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