4-[2-HYDROXY-3-(4-PHENYL-PIPERAZIN-1-YL)-PROPOXY]-4-AZA-TRICYCLO[5.2.1.0(2,6)]DEC-8-ENE-3,5-DIONE

/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 GHDNAOMLMMZWQC-UHFFFAOYSA-N
Smiles OC(CON1C(=O)C2C3CC(C=C3)C2C1=O)CN4CCN(CC4)c5ccccc5
InChI
InChI=1S/C22H27N3O4/c26-18(13-23-8-10-24(11-9-23)17-4-2-1-3-5-17)14-29-25-21(27)19-15-6-7-16(12-15)20(19)22(25)28/h1-7,15-16,18-20,26H,8-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27N3O4
Molecular Weight 397.47
AlogP 1.21
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 73.31
Molecular species NEUTRAL
Aromatic Rings 1.0
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 Adrenergic receptor
- - - 38500 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 336-370 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 336-38500 -

Cross References

Resources Reference
ChEMBL CHEMBL2261429
PubChem 25032872
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