1-BENZHYDRYL-4-[3-(3,7-DIMETHYL-2,6(3H,7H)-DIOXO-1H-PURINE-1-YL)-PROPYL]-PIPERAZINE

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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 DXMSHQCGQMDTEZ-UHFFFAOYSA-N
Smiles CN1C(=O)N(CCCN2CCN(CC2)C(c3ccccc3)c4ccccc4)C(=O)c5c1ncn5C
InChI
InChI=1S/C27H32N6O2/c1-29-20-28-25-24(29)26(34)33(27(35)30(25)2)15-9-14-31-16-18-32(19-17-31)23(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,20,23H,9,14-19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32N6O2
Molecular Weight 472.58
AlogP 3.25
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 64.92
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

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
- - - 58.6-1988 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 58.6-58.61 -
Rattus norvegicus
- - - 1986.09-1988 -

Cross References

Resources Reference
ChEMBL CHEMBL2237153
PubChem 13059555
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