5-((2,4-DIMETHOXYPHENYLAMINO)((4-NEOPENTYLBENZYL)((2-PHENYLCYCLOPENTYL)METHYL)AMINO)METHYLENE)-2,2-DIMETHYL-1,3-DIOXANE-4,6-DIONE

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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 JVGYQPLXCUBDBY-UHFFFAOYSA-N
Smiles COc1ccc(NC(=C2C(=O)OC(C)(C)OC2=O)N(CC3CCCC3c4ccccc4)Cc5ccc(CC(C)(C)C)cc5)c(OC)c1
InChI
InChI=1S/C39H48N2O6/c1-38(2,3)23-26-16-18-27(19-17-26)24-41(25-29-14-11-15-31(29)28-12-9-8-10-13-28)35(34-36(42)46-39(4,5)47-37(34)43)40-32-21-20-30(44-6)22-33(32)45-7/h8-10,12-13,16-22,29,31,40H,11,14-15,23-25H2,1-7H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H48N2O6
Molecular Weight 640.81
AlogP 8.4
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 86.33
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 47.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 289.73-290 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235963
PubChem 76322550
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