5,6-DIMETHOXY-2-(3-(1-(4-METHYLPIPERAZIN-1-YL)ETHYL)PHENOXY)-2,3-DIHYDRO-1H-INDEN-1-ONE

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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 WIQVBHOBPDSBBG-UHFFFAOYSA-N
Smiles COc1cc2CC(Oc3cccc(c3)C(C)N4CCN(C)CC4)C(=O)c2cc1OC
InChI
InChI=1S/C24H30N2O4/c1-16(26-10-8-25(2)9-11-26)17-6-5-7-19(12-17)30-23-14-18-13-21(28-3)22(29-4)15-20(18)24(23)27/h5-7,12-13,15-16,23H,8-11,14H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30N2O4
Molecular Weight 410.51
AlogP 3.66
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 51.24
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 17600-17782.79 - 77.66 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 77.66 -
Rattus norvegicus
- 17600-17782.79 - - -

Cross References

Resources Reference
ChEMBL CHEMBL181207
PubChem 44390293
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