1,3-DIMETHYL-9-(3-(4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)PROPYL)-6,7,8,9-TETRAHYDROPYRIMIDO[1,2-F]PURINE-2,4(1H,3H)-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 UTPFSMLBFNJIFG-UHFFFAOYSA-N
Smiles CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5ncccn5)CCCn3c2C1=O
InChI
InChI=1S/C21H29N9O2/c1-25-17-16(18(31)26(2)21(25)32)30-11-5-10-29(20(30)24-17)9-4-8-27-12-14-28(15-13-27)19-22-6-3-7-23-19/h3,6-7H,4-5,8-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H29N9O2
Molecular Weight 439.51
AlogP 1.06
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 93.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

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
- - - 35.97-8147.04 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 35.97-8147.04 -

Cross References

Resources Reference
ChEMBL CHEMBL2237156
PubChem 10071897
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