6-METHOXY-1'-(((R)-TETRAHYDROFURAN-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 UQCNCMBVLQJSQL-RBFZIWAESA-N
Smiles COc1ccc2c(OCC23C(=O)N(C[C@H]4CCCO4)c5ccccc35)c1
InChI
InChI=1S/C21H21NO4/c1-24-14-8-9-17-19(11-14)26-13-21(17)16-6-2-3-7-18(16)22(20(21)23)12-15-5-4-10-25-15/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3/t15-,21?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21NO4
Molecular Weight 351.4
AlogP 2.53
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 26.0

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
- - - - 18
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 110 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 110 - - 18

Cross References

Resources Reference
ChEMBL CHEMBL2296311
PubChem 59352762
SureChEMBL SCHEMBL3325957
CONTENTS