5-((3,5-DI-TERT-BUTYL-4-HYDROXYPHENYLAMINO)(7-(4-NEOPENTYLPHENYL)HEPTYLAMINO)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 DDCFYDJJZNAAAK-UHFFFAOYSA-N
Smiles CC(C)(C)Cc1ccc(CCCCCCCNC(=C2C(=O)OC(C)(C)OC2=O)Nc3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)cc1
InChI
InChI=1S/C39H58N2O5/c1-36(2,3)25-27-20-18-26(19-21-27)17-15-13-12-14-16-22-40-33(31-34(43)45-39(10,11)46-35(31)44)41-28-23-29(37(4,5)6)32(42)30(24-28)38(7,8)9/h18-21,23-24,40-42H,12-17,22,25H2,1-11H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H58N2O5
Molecular Weight 634.89
AlogP 10.04
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 96.88
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 239.88-240 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235995
PubChem 76326143
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