5-((2,4-DIMETHOXYPHENYLAMINO)((2,6-DIMETHYLHEPTAN-4-YL)(4-ISOPENTYLBENZYL)AMINO)METHYLENE)-2,2-DIMETHYL-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 QNZZNYFGBZGXBZ-UHFFFAOYSA-N
Smiles COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)N(Cc3ccc(CCC(C)C)cc3)C(CC(C)C)CC(C)C)c(OC)c1
InChI
InChI=1S/C36H52N2O6/c1-23(2)11-12-26-13-15-27(16-14-26)22-38(28(19-24(3)4)20-25(5)6)33(32-34(39)43-36(7,8)44-35(32)40)37-30-18-17-29(41-9)21-31(30)42-10/h13-18,21,23-25,28,37H,11-12,19-20,22H2,1-10H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H52N2O6
Molecular Weight 608.81
AlogP 8.82
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 86.33
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1300-1300.17 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236414
PubChem 20084165
SureChEMBL SCHEMBL9022548
CONTENTS