(2S,6R)-4-((3,5-DIMETHYLISOXAZOL-4-YL)METHOXY)-2,6-DIFLUOROBENZYL 2,6-DIMETHYLPIPERAZINE-1-CARBOXYLATE

/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 IIHSKABITVJBTL-TXEJJXNPSA-N
Smiles C[C@@H]1CNC[C@H](C)N1C(=O)OCc2c(F)cc(OCc3c(C)onc3C)cc2F
InChI
InChI=1S/C20H25F2N3O4/c1-11-7-23-8-12(2)25(11)20(26)28-10-17-18(21)5-15(6-19(17)22)27-9-16-13(3)24-29-14(16)4/h5-6,11-12,23H,7-10H2,1-4H3/t11-,12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25F2N3O4
Molecular Weight 409.43
AlogP 2.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 76.83
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
22 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
22 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL1091452
PubChem 9844378
SureChEMBL SCHEMBL905703
CONTENTS