1-BENZYL-4-(3-HYDROXYPHENYL)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 BISVFNHMXVNVMG-UHFFFAOYSA-N
Smiles Oc1cccc(c1)N2CCN(Cc3ccccc3)CC2
InChI
InChI=1S/C17H20N2O/c20-17-8-4-7-16(13-17)19-11-9-18(10-12-19)14-15-5-2-1-3-6-15/h1-8,13,20H,9-12,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20N2O
Molecular Weight 268.35
AlogP 3.29
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 26.71
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

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 Dopamine receptor
- - - 5.5-246 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 28.9-246 -
Rattus norvegicus
- - - 5.5-95.1 -

Cross References

Resources Reference
ChEMBL CHEMBL88365
PubChem 10015867
SureChEMBL SCHEMBL13902706
ZINC ZINC26638652
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