2-(4-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBONYL)BENZOYLOXY)ETHYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE

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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 ROZKKHSYGPYHLT-UHFFFAOYSA-N
Smiles Cc1cc2c(cc1C(=O)c3ccc(cc3)C(=O)OCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C
InChI
InChI=1S/C47H53NO6/c1-29-26-37-39(47(8,9)23-22-45(37,4)5)28-35(29)40(49)30-10-14-32(15-11-30)42(51)53-24-25-54-43(52)33-16-12-31(13-17-33)41(50)48-34-18-19-36-38(27-34)46(6,7)21-20-44(36,2)3/h10-19,26-28H,20-25H2,1-9H3,(H,48,50)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H53NO6
Molecular Weight 727.93
AlogP 10.72
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 98.77
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6830-66990 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283052
PubChem 76334465
CONTENTS