4-(4-(1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)VINYL)BENZOYLOXY)BUTYL 4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YLCARBAMOYL)BENZOATE

/static/temp/default.svg Search structure
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 RENLJBFHUJZDKS-UHFFFAOYSA-N
Smiles Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)OCCCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C
InChI
InChI=1S/C50H59NO5/c1-32-29-41-43(50(9,10)26-25-48(41,5)6)31-39(32)33(2)34-13-17-36(18-14-34)45(53)55-27-11-12-28-56-46(54)37-19-15-35(16-20-37)44(52)51-38-21-22-40-42(30-38)49(7,8)24-23-47(40,3)4/h13-22,29-31H,2,11-12,23-28H2,1,3-10H3,(H,51,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H59NO5
Molecular Weight 754.01
AlogP 11.99
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 81.7
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 56.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 25090-650390 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283057
PubChem 76316293
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