7-METHYL-8-[3-(N4-2'-METHOXYPHENYL)-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 BIQBLMZWRXRLPF-UHFFFAOYSA-N
Smiles COc1ccccc1N2CCN(CCCn3c(C)cn4c5C(=O)N(C)C(=O)N(C)c5nc34)CC2
InChI
InChI=1S/C24H31N7O3/c1-17-16-31-20-21(26(2)24(33)27(3)22(20)32)25-23(31)30(17)11-7-10-28-12-14-29(15-13-28)18-8-5-6-9-19(18)34-4/h5-6,8-9,16H,7,10-15H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H31N7O3
Molecular Weight 465.55
AlogP 2.01
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 78.56
Molecular species NEUTRAL
Aromatic Rings 3.0
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
- - - 8128.31 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 8128.31 -

Cross References

Resources Reference
ChEMBL CHEMBL585503
PubChem 44512625
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