5-(3-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)PROPYL)-1H-BENZO[D]IMIDAZOLE-2(3H)-THIONE

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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 AEEFPFZMNZVYPW-UHFFFAOYSA-N
Smiles FC(F)(F)c1cccc(c1)N2CCN(CCCc3ccc4NC(=S)Nc4c3)CC2
InChI
InChI=1S/C21H23F3N4S/c22-21(23,24)16-4-1-5-17(14-16)28-11-9-27(10-12-28)8-2-3-15-6-7-18-19(13-15)26-20(29)25-18/h1,4-7,13-14H,2-3,8-12H2,(H2,25,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23F3N4S
Molecular Weight 420.49
AlogP 5.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 62.63
Molecular species NEUTRAL
Aromatic Rings 2.0
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 Dopamine receptor
- - - 5.8 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 5.8 -

Cross References

Resources Reference
ChEMBL CHEMBL2298819
PubChem 11452896
SureChEMBL SCHEMBL6820733
CONTENTS