1,3-DIMETHYL-9-(4-(4-PHENYLPIPERAZIN-1-YL)BUTYL)PYRIMIDO[1,2-F]PURINE-2,4,8(1H,3H,9H)-TRIONE

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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 NKRAYXWZWPCQKG-UHFFFAOYSA-N
Smiles CN1C(=O)N(C)c2nc3N(CCCCN4CCN(CC4)c5ccccc5)C(=O)C=Cn3c2C1=O
InChI
InChI=1S/C24H29N7O3/c1-26-21-20(22(33)27(2)24(26)34)31-13-10-19(32)30(23(31)25-21)12-7-6-11-28-14-16-29(17-15-28)18-8-4-3-5-9-18/h3-5,8-10,13H,6-7,11-12,14-17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29N7O3
Molecular Weight 463.53
AlogP 2.01
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 85.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

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
- - - 21.48-1990.67 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 21.48-1990.67 -

Cross References

Resources Reference
ChEMBL CHEMBL2237148
PubChem 76308151
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