7-PHENYL-8-[3-(N4-PHENYL)-PIPERAZIN-N1-YL-PROPYL]-1,3-DIMETHYL-(1H,8H)-IMIDAZO[2,1-F]PURINE-2,4-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 GANDOFQJHIQVLA-UHFFFAOYSA-N
Smiles CN1C(=O)N(C)c2nc3n(CCCN4CCN(CC4)c5ccccc5)c(cn3c2C1=O)c6ccccc6
InChI
InChI=1S/C28H31N7O2/c1-30-25-24(26(36)31(2)28(30)37)35-20-23(21-10-5-3-6-11-21)34(27(35)29-25)15-9-14-32-16-18-33(19-17-32)22-12-7-4-8-13-22/h3-8,10-13,20H,9,14-19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31N7O2
Molecular Weight 497.59
AlogP 3.69
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 69.33
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 223.87 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 223.87 -

Cross References

Resources Reference
ChEMBL CHEMBL566235
CONTENTS