2-(4-(1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)VINYL)BENZAMIDO)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 XHLUNCAKKIKKLX-UHFFFAOYSA-N
Smiles Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)NCCOC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C
InChI
InChI=1S/C48H56N2O4/c1-30-27-39-41(48(9,10)24-23-46(39,5)6)29-37(30)31(2)32-11-13-33(14-12-32)42(51)49-25-26-54-44(53)35-17-15-34(16-18-35)43(52)50-36-19-20-38-40(28-36)47(7,8)22-21-45(38,3)4/h11-20,27-29H,2,21-26H2,1,3-10H3,(H,49,51)(H,50,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H56N2O4
Molecular Weight 724.97
AlogP 10.7
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 84.5
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 503500 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283041
CONTENTS