1-(3-(4-(3-(TRIFLUOROMETHYL)PHENYL)PIPERAZIN-1-YL)PROPYL)-2',3'-DIHYDROSPIRO[IMIDAZOLIDINE-4,1'-INDENE]-2,5-DIONE

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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 KZTDHZBRVIVNTG-UHFFFAOYSA-N
Smiles FC(F)(F)c1cccc(c1)N2CCN(CCCN3C(=O)NC4(CCc5ccccc45)C3=O)CC2
InChI
InChI=1S/C25H27F3N4O2/c26-25(27,28)19-6-3-7-20(17-19)31-15-13-30(14-16-31)11-4-12-32-22(33)24(29-23(32)34)10-9-18-5-1-2-8-21(18)24/h1-3,5-8,17H,4,9-16H2,(H,29,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27F3N4O2
Molecular Weight 472.5
AlogP 4.03
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 55.89
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 645.65 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 645.65 -

Cross References

Resources Reference
ChEMBL CHEMBL2236989
PubChem 76326212
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