N1-(2-(2-PROPYLPENTANAMIDO)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 KWHCAELAGKTHKU-UHFFFAOYSA-N
Smiles CCCC(CCC)C(=O)NCCNC(=O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(C)(C)CCC3(C)C
InChI
InChI=1S/C32H45N3O3/c1-7-9-22(10-8-2)28(36)33-19-20-34-29(37)23-11-13-24(14-12-23)30(38)35-25-15-16-26-27(21-25)32(5,6)18-17-31(26,3)4/h11-16,21-22H,7-10,17-20H2,1-6H3,(H,33,36)(H,34,37)(H,35,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H45N3O3
Molecular Weight 519.72
AlogP 6.4
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 87.3
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5690-83680 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283049
PubChem 76327224
CONTENTS