RAC-1-{3-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]PROPYL}-3',4'-DIHYDRO-2'H-SPIRO[IMIDAZOLIDINE-4,1'-NAPHTHALENE]-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 OUXGCTLOLJELQS-UHFFFAOYSA-N
Smiles COc1ccccc1N2CCN(CCCN3C(=O)NC4(CCCc5ccccc45)C3=O)CC2
InChI
InChI=1S/C26H32N4O3/c1-33-23-12-5-4-11-22(23)29-18-16-28(17-19-29)14-7-15-30-24(31)26(27-25(30)32)13-6-9-20-8-2-3-10-21(20)26/h2-5,8,10-12H,6-7,9,13-19H2,1H3,(H,27,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32N4O3
Molecular Weight 448.56
AlogP 3.53
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 65.12
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 977.24 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 977.24 -

Cross References

Resources Reference
ChEMBL CHEMBL1098287
PubChem 46192019
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