N1,N4-BIS(4-METHYLBENZYL)-N1,N4-BIS(4-METHYLPHENYL)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 XZJXJPNXBUNVQR-QURGRASLSA-N
Smiles Cc1ccc(CN(C(=O)\C=C\C(=O)N(Cc2ccc(C)cc2)c3ccc(C)cc3)c4ccc(C)cc4)cc1
InChI
InChI=1S/C34H34N2O2/c1-25-5-13-29(14-6-25)23-35(31-17-9-27(3)10-18-31)33(37)21-22-34(38)36(32-19-11-28(4)12-20-32)24-30-15-7-26(2)8-16-30/h5-22H,23-24H2,1-4H3/b22-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N2O2
Molecular Weight 502.65
AlogP 7.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 40.62
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 43080-54770 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- 43080 - - -
Equus caballus
- 54770 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296118
PubChem 76313112
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