1-(2-METHOXYPHENYL)-4-(((2R)-2-(NAPHTHALEN-1-YL)-1,3-DIOXOLAN-4-YL)METHYL)PIPERAZINE

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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 ZPOXZVXRHXPTRT-GBAXHLBXSA-N
Smiles COc1ccccc1N2CCN(CC3CO[C@H](O3)c4cccc5ccccc45)CC2
InChI
InChI=1S/C25H28N2O3/c1-28-24-12-5-4-11-23(24)27-15-13-26(14-16-27)17-20-18-29-25(30-20)22-10-6-8-19-7-2-3-9-21(19)22/h2-12,20,25H,13-18H2,1H3/t20?,25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28N2O3
Molecular Weight 404.5
AlogP 4.21
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 34.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

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
- - - 36.3-36.31 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 36.3-36.31 -

Cross References

Resources Reference
ChEMBL CHEMBL2234445
PubChem 76307950
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