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

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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 HQRJPDCRVLNQMC-UHFFFAOYSA-N
Smiles Cc1cc2c(cc1C(=O)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/C47H55N3O4/c1-29-26-37-39(47(8,9)23-22-45(37,4)5)28-35(29)40(51)30-10-12-31(13-11-30)41(52)48-24-25-49-42(53)32-14-16-33(17-15-32)43(54)50-34-18-19-36-38(27-34)46(6,7)21-20-44(36,2)3/h10-19,26-28H,20-25H2,1-9H3,(H,48,52)(H,49,53)(H,50,54)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H55N3O4
Molecular Weight 725.96
AlogP 9.43
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 104.37
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 14270-104250 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283058
PubChem 76309077
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