N1-(6-(4-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBONYL)BENZAMIDO)HEXYL)-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 VAAJZKLAYCJXFP-UHFFFAOYSA-N
Smiles Cc1cc2c(cc1C(=O)c3ccc(cc3)C(=O)NCCCCCCNC(=O)c4ccc(cc4)C(=O)Nc5ccc6c(c5)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C
InChI
InChI=1S/C51H63N3O4/c1-33-30-41-43(51(8,9)27-26-49(41,4)5)32-39(33)44(55)34-14-16-35(17-15-34)45(56)52-28-12-10-11-13-29-53-46(57)36-18-20-37(21-19-36)47(58)54-38-22-23-40-42(31-38)50(6,7)25-24-48(40,2)3/h14-23,30-32H,10-13,24-29H2,1-9H3,(H,52,56)(H,53,57)(H,54,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H63N3O4
Molecular Weight 782.06
AlogP 10.98
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 104.37
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 58.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 95390-95400 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283059
PubChem 76316294
CONTENTS