5-((4-(DIMETHYLAMINO)-2,6-DIMETHYLPHENYLAMINO)(HEPTAN-2-YL(4-NEOPENTYLBENZYL)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 BGCAKGMAXGRXLE-UHFFFAOYSA-N
Smiles CCCCCC(C)N(Cc1ccc(CC(C)(C)C)cc1)C(=C2C(=O)OC(C)(C)OC2=O)Nc3c(C)cc(cc3C)N(C)C
InChI
InChI=1S/C36H53N3O4/c1-12-13-14-15-26(4)39(23-28-18-16-27(17-19-28)22-35(5,6)7)32(30-33(40)42-36(8,9)43-34(30)41)37-31-24(2)20-29(38(10)11)21-25(31)3/h16-21,26,37H,12-15,22-23H2,1-11H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H53N3O4
Molecular Weight 591.82
AlogP 9.17
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
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
- 380-380.19 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235975
PubChem 20084200
SureChEMBL SCHEMBL9023309
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