1,3-DIMETHYL-7-(1-PHENYLETHYL)-8-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYLAMINO)-1H-PURINE-2,6(3H,7H)-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 XSXLRZYVPJZZHD-UHFFFAOYSA-N
Smiles CC(c1ccccc1)n2c(NCCCN3CCN(CC3)c4ccccc4)nc5N(C)C(=O)N(C)C(=O)c25
InChI
InChI=1S/C28H35N7O2/c1-21(22-11-6-4-7-12-22)35-24-25(31(2)28(37)32(3)26(24)36)30-27(35)29-15-10-16-33-17-19-34(20-18-33)23-13-8-5-9-14-23/h4-9,11-14,21H,10,15-20H2,1-3H3,(H,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H35N7O2
Molecular Weight 501.62
AlogP 4.04
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 76.95
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 115.08-1006.93 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 115.08-1006.93 -

Cross References

Resources Reference
ChEMBL CHEMBL2237142
PubChem 76329834
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