1-(3-(3,4-DIHYDROISOQUINOLIN-2(1H)-YL)PROPYL)-3',4'-DIHYDRO-2'H-SPIRO[IMIDAZOLIDINE-4,1'-NAPHTHALENE]-2,5-DIONE

/static/temp/default.svg Search structure
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 GGQWIHGMJUWMCM-UHFFFAOYSA-N
Smiles O=C1NC2(CCCc3ccccc23)C(=O)N1CCCN4CCc5ccccc5C4
InChI
InChI=1S/C24H27N3O2/c28-22-24(13-5-10-19-8-3-4-11-21(19)24)25-23(29)27(22)15-6-14-26-16-12-18-7-1-2-9-20(18)17-26/h1-4,7-9,11H,5-6,10,12-17H2,(H,25,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H27N3O2
Molecular Weight 389.49
AlogP 3.57
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 52.65
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 3981.07 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 3981.07 -

Cross References

Resources Reference
ChEMBL CHEMBL2236992
PubChem 76311741
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