N-(1-(3,5-DIMETHYLBENZOYL)CYCLOHEXYL)-5-METHYLCHROMAN-6-CARBOXAMIDE

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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 WWFFMUFUVAQRMJ-UHFFFAOYSA-N
Smiles Cc1cc(C)cc(c1)C(=O)C2(CCCCC2)NC(=O)c3ccc4OCCCc4c3C
InChI
InChI=1S/C26H31NO3/c1-17-14-18(2)16-20(15-17)24(28)26(11-5-4-6-12-26)27-25(29)22-9-10-23-21(19(22)3)8-7-13-30-23/h9-10,14-16H,4-8,11-13H2,1-3H3,(H,27,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H31NO3
Molecular Weight 405.53
AlogP 6.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 55.4
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bombyx mori
4.37-4.37 - - - -
Spodoptera littoralis
3.39 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286448
PubChem 76312876
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