2,2-DIMETHYL-5-((8-(4-NEOPENTYLPHENYL)OCTYLAMINO)(2,4,6-TRIMETHOXYPHENYLAMINO)METHYLENE)-1,3-DIOXANE-4,6-DIONE

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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 YNGWZZYCDIMGKD-UHFFFAOYSA-N
Smiles COc1cc(OC)c(NC(=C2C(=O)OC(C)(C)OC2=O)NCCCCCCCCc3ccc(CC(C)(C)C)cc3)c(OC)c1
InChI
InChI=1S/C35H50N2O7/c1-34(2,3)23-25-18-16-24(17-19-25)15-13-11-9-10-12-14-20-36-31(29-32(38)43-35(4,5)44-33(29)39)37-30-27(41-7)21-26(40-6)22-28(30)42-8/h16-19,21-22,36-37H,9-15,20,23H2,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H50N2O7
Molecular Weight 610.78
AlogP 7.89
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 17.0
Polar Surface Area 104.35
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 699.84-700 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235986
PubChem 76326142
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