6-METHOXY-1'-((TETRAHYDRO-2H-PYRAN-2-YL)METHYL)-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-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 LRIJTDJEHIKGDZ-UHFFFAOYSA-N
Smiles COc1ccc2c(OCC23C(=O)N(CC4CCCCO4)c5ccccc35)c1
InChI
InChI=1S/C22H23NO4/c1-25-15-9-10-18-20(12-15)27-14-22(18)17-7-2-3-8-19(17)23(21(22)24)13-16-6-4-5-11-26-16/h2-3,7-10,12,16H,4-6,11,13-14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23NO4
Molecular Weight 365.42
AlogP 2.99
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 48.0
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 35
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 10 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 10 - - 35

Cross References

Resources Reference
ChEMBL CHEMBL2296310
PubChem 59352665
SureChEMBL SCHEMBL2306061
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