1,3,7-TRIMETHYL-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 QUXSGHITMJNDAB-UHFFFAOYSA-N
Smiles CN1C(=O)N(C)c2nc(NCCCN3CCN(CC3)c4ccccc4)n(C)c2C1=O
InChI
InChI=1S/C21H29N7O2/c1-24-17-18(25(2)21(30)26(3)19(17)29)23-20(24)22-10-7-11-27-12-14-28(15-13-27)16-8-5-4-6-9-16/h4-6,8-9H,7,10-15H2,1-3H3,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H29N7O2
Molecular Weight 411.5
AlogP 2.08
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 76.95
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

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
- - - 196.79-384.59 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 196.79-384.59 -

Cross References

Resources Reference
ChEMBL CHEMBL2237139
PubChem 10549573
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