1-(3,4-DINITROPHENETHYL)-4-PHENYLPIPERAZINE

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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 CXUPIKFOYBQLBD-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(CCN2CCN(CC2)c3ccccc3)cc1[N+](=O)[O-]
InChI
InChI=1S/C18H20N4O4/c23-21(24)17-7-6-15(14-18(17)22(25)26)8-9-19-10-12-20(13-11-19)16-4-2-1-3-5-16/h1-7,14H,8-13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N4O4
Molecular Weight 356.38
AlogP 3.64
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 98.11
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

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
- - - 51.3 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 5.1-90.2 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 5.1-90.2 -

Cross References

Resources Reference
ChEMBL CHEMBL2298799
PubChem 76335066
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