10-(3-(4-(2-METHOXYPHENYL)PIPERAZIN-1-YL)PROPYL)-1,3-DIMETHYL-7,8-DIHYDRO-1H-[1,3]DIAZEPINO[1,2-F]PURINE-2,4,9(3H,6H,10H)-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 BMZUXWHLOYHECO-UHFFFAOYSA-N
Smiles COc1ccccc1N2CCN(CCCN3C(=O)CCCn4c3nc5N(C)C(=O)N(C)C(=O)c45)CC2
InChI
InChI=1S/C25H33N7O4/c1-27-22-21(23(34)28(2)25(27)35)32-12-6-10-20(33)31(24(32)26-22)13-7-11-29-14-16-30(17-15-29)18-8-4-5-9-19(18)36-3/h4-5,8-9H,6-7,10-17H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H33N7O4
Molecular Weight 495.57
AlogP 1.84
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 94.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

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
- - - 167.88-5011.87 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 167.88-5011.87 -

Cross References

Resources Reference
ChEMBL CHEMBL2237138
PubChem 10743835
CONTENTS