N1-(2-(4-(1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)VINYL)BENZAMIDO)ETHYL)-N4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)TEREPHTHALAMIDE

/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 RZDOIGIKPDHZPR-UHFFFAOYSA-N
Smiles Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)NCCNC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C
InChI
InChI=1S/C48H57N3O3/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(52)49-25-26-50-43(53)34-15-17-35(18-16-34)44(54)51-36-19-20-38-40(28-36)47(7,8)22-21-45(38,3)4/h11-20,27-29H,2,21-26H2,1,3-10H3,(H,49,52)(H,50,53)(H,51,54)

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H57N3O3
Molecular Weight 723.98
AlogP 10.05
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 87.3
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 14790-569050 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283060
PubChem 76319983
CONTENTS