2-(4-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBONYL)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 ATJAANQKFCJCCR-UHFFFAOYSA-N
Smiles Cc1cc2c(cc1C(=O)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/C47H54N2O5/c1-29-26-37-39(47(8,9)23-22-45(37,4)5)28-35(29)40(50)30-10-12-31(13-11-30)41(51)48-24-25-54-43(53)33-16-14-32(15-17-33)42(52)49-34-18-19-36-38(27-34)46(6,7)21-20-44(36,2)3/h10-19,26-28H,20-25H2,1-9H3,(H,48,51)(H,49,52)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H54N2O5
Molecular Weight 726.94
AlogP 10.08
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 101.57
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 37530-247110 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283062
PubChem 76330881
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