5-METHOXY-1'-((3-(TRIFLUOROMETHYL)PYRIDIN-2-YL)METHYL)-2H-SPIRO[FURO[3,2-B]PYRIDINE-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 CSZZBZZJRFCGLZ-UHFFFAOYSA-N
Smiles COc1ccc2OCC3(C(=O)N(Cc4ncccc4C(F)(F)F)c5ccccc35)c2n1
InChI
InChI=1S/C22H16F3N3O3/c1-30-18-9-8-17-19(27-18)21(12-31-17)14-5-2-3-7-16(14)28(20(21)29)11-15-13(22(23,24)25)6-4-10-26-15/h2-10H,11-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16F3N3O3
Molecular Weight 427.38
AlogP 3.58
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 64.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

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
- - - - 49
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 49

Cross References

Resources Reference
ChEMBL CHEMBL2296325
PubChem 46833288
SureChEMBL SCHEMBL2579598
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