N-(2-PHENOXYETHYL)-5,5-DIPHENYL-1,4-DIOXAN-2-AMINE

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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 FQBUFVUUAOIAFQ-UHFFFAOYSA-N
Smiles C(COc1ccccc1)NC2COC(CO2)(c3ccccc3)c4ccccc4
InChI
InChI=1S/C24H25NO3/c1-4-10-20(11-5-1)24(21-12-6-2-7-13-21)19-27-23(18-28-24)25-16-17-26-22-14-8-3-9-15-22/h1-15,23,25H,16-19H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25NO3
Molecular Weight 375.46
AlogP 4.22
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 39.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

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 Adrenergic receptor
- - - 223.87-223.87 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 223.87-223.87 -

Cross References

Resources Reference
ChEMBL CHEMBL2234455
PubChem 76307952
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