RAC-N-(1-(3,5-DIMETHYLPHENYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)-4-ETHYLBENZAMIDE

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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 NXNWPCHOVFXSTI-UHFFFAOYSA-N
Smiles CCc1ccc(cc1)C(=O)NC(C(=O)c2cc(C)cc(C)c2)C(C)(C)C
InChI
InChI=1S/C23H29NO2/c1-7-17-8-10-18(11-9-17)22(26)24-21(23(4,5)6)20(25)19-13-15(2)12-16(3)14-19/h8-14,21H,7H2,1-6H3,(H,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H29NO2
Molecular Weight 351.48
AlogP 5.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 46.17
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
35481.34-35481.34 28183.83 - - -
Spodoptera littoralis
46773.51 23988.33 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286411
PubChem 76312872
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