2-[3-(3-IMIDAZOL-1-YL-PROPOXY)-4-METHOXYBENZYLIDENE]-INDAN-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 IDAGOVAIJMYEMA-CPNJWEJPSA-N
Smiles COc1ccc(\C=C\2/Cc3ccccc3C2=O)cc1OCCCn4ccnc4
InChI
InChI=1S/C23H22N2O3/c1-27-21-8-7-17(13-19-15-18-5-2-3-6-20(18)23(19)26)14-22(21)28-12-4-10-25-11-9-24-16-25/h2-3,5-9,11,13-14,16H,4,10,12,15H2,1H3/b19-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22N2O3
Molecular Weight 374.43
AlogP 3.58
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 53.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 1340 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1340 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2235951
PubChem 16051605
SureChEMBL SCHEMBL13685412
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