1'-((5-CHLOROTHIOPHEN-2-YL)METHYL)-5,6-DIMETHOXY-2H-SPIRO[BENZOFURAN-3,3'-INDOLIN]-2'-ONE

/static/temp/default.svg Search structure
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 UPWKPDDBARPPBG-UHFFFAOYSA-N
Smiles COc1cc2OCC3(C(=O)N(Cc4ccc(Cl)s4)c5ccccc35)c2cc1OC
InChI
InChI=1S/C22H18ClNO4S/c1-26-18-9-15-17(10-19(18)27-2)28-12-22(15)14-5-3-4-6-16(14)24(21(22)25)11-13-7-8-20(23)29-13/h3-10H,11-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18ClNO4S
Molecular Weight 427.9
AlogP 3.94
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 76.23
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

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
- - - - 75
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 700 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 700 - - 75

Cross References

Resources Reference
ChEMBL CHEMBL2296313
PubChem 76331237
CONTENTS