5-{2-[4-(2,3-DIMETHYL-PHENYL)-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 IOUSMYRYFCYRJU-UHFFFAOYSA-N
Smiles Cc1cccc(N2CCN(CCc3ccc4[nH]nnc4c3)CC2)c1C
InChI
InChI=1S/C20H25N5/c1-15-4-3-5-20(16(15)2)25-12-10-24(11-13-25)9-8-17-6-7-18-19(14-17)22-23-21-18/h3-7,14H,8-13H2,1-2H3,(H,21,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25N5
Molecular Weight 335.45
AlogP 4.43
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 3.0
Heavy Atoms 25.0

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
- - - 51.29-4677.35 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 5.13-83.18 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 260 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 260 - 5.13-4677.35 -

Cross References

Resources Reference
ChEMBL CHEMBL184770
PubChem 10042602
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