(E)-2-{4-[(DIMETHYLAMINO)METHYL]BENZYLIDENE}-5,6-DIMETHOXY-2,3-DIHYDROINDEN-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 YSIUWNDMUWINQD-RQZCQDPDSA-N
Smiles COc1cc2C\C(=C/c3ccc(CN(C)C)cc3)\C(=O)c2cc1OC
InChI
InChI=1S/C21H23NO3/c1-22(2)13-15-7-5-14(6-8-15)9-17-10-16-11-19(24-3)20(25-4)12-18(16)21(17)23/h5-9,11-12H,10,13H2,1-4H3/b17-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23NO3
Molecular Weight 337.41
AlogP 3.85
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 38.77
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 415-416.87 - 616.7 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 616.7 -
Rattus norvegicus
- 415-416.87 - - -

Cross References

Resources Reference
ChEMBL CHEMBL462873
PubChem 25197364
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