9-(3-(4-(3-CHLOROPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYLPYRIMIDO[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 JDZPUIZBTRXVIX-UHFFFAOYSA-N
Smiles CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5cccc(Cl)c5)C(=O)C=Cn3c2C1=O
InChI
InChI=1S/C23H26ClN7O3/c1-26-20-19(21(33)27(2)23(26)34)31-10-7-18(32)30(22(31)25-20)9-4-8-28-11-13-29(14-12-28)17-6-3-5-16(24)15-17/h3,5-7,10,15H,4,8-9,11-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H26ClN7O3
Molecular Weight 483.95
AlogP 2.1
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
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
- - - 32.81-1078.95 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 32.81-1078.95 -

Cross References

Resources Reference
ChEMBL CHEMBL2237425
PubChem 10624695
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