5-((4-(DIMETHYLAMINO)PHENYLAMINO)((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 XQIOWANYOMVWLQ-UHFFFAOYSA-N
Smiles CC(C)CCc1ccc(CN(C(CC(C)C)CC(C)C)C(=C2C(=O)OC(C)(C)OC2=O)Nc3ccc(cc3)N(C)C)cc1
InChI
InChI=1S/C36H53N3O4/c1-24(2)11-12-27-13-15-28(16-14-27)23-39(31(21-25(3)4)22-26(5)6)33(32-34(40)42-36(7,8)43-35(32)41)37-29-17-19-30(20-18-29)38(9)10/h13-20,24-26,31,37H,11-12,21-23H2,1-10H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H53N3O4
Molecular Weight 591.82
AlogP 9.02
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 71.11
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 43.0

Pharmacology

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

Cross References

Resources Reference
ChEMBL CHEMBL2235994
PubChem 20084190
SureChEMBL SCHEMBL9022834
CONTENTS