5-[2-(4-NAPHTHALEN-1-YL-PIPERAZIN-1-YL)-ETHYL]-1H-BENZOTRIAZOLE

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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 YQSXXLHEQOZMOT-UHFFFAOYSA-N
Smiles C(Cc1ccc2[nH]nnc2c1)N3CCN(CC3)c4cccc5ccccc45
InChI
InChI=1S/C22H23N5/c1-2-6-19-18(4-1)5-3-7-22(19)27-14-12-26(13-15-27)11-10-17-8-9-20-21(16-17)24-25-23-20/h1-9,16H,10-15H2,(H,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N5
Molecular Weight 357.45
AlogP 4.37
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 48.05
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 27.0

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
- - - 23.99-5754.4 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 10.47-54.95 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 10.47-5754.4 -

Cross References

Resources Reference
ChEMBL CHEMBL363124
PubChem 10316297
CONTENTS