ETHYL 2-(1,3-DIMETHYL-2,6-DIOXO-8-(3-(4-PHENYLPIPERAZIN-1-YL)PROPYLAMINO)-2,3-DIHYDRO-1H-PURIN-7(6H)-YL)ACETATE

/static/temp/default.svg Search structure
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 MBOJMWPJYRIYFO-UHFFFAOYSA-N
Smiles CCOC(=O)Cn1c(NCCCN2CCN(CC2)c3ccccc3)nc4N(C)C(=O)N(C)C(=O)c14
InChI
InChI=1S/C24H33N7O4/c1-4-35-19(32)17-31-20-21(27(2)24(34)28(3)22(20)33)26-23(31)25-11-8-12-29-13-15-30(16-14-29)18-9-6-5-7-10-18/h5-7,9-10H,4,8,11-17H2,1-3H3,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H33N7O4
Molecular Weight 483.56
AlogP 2.14
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 103.25
Molecular species NEUTRAL
Aromatic Rings 2.0
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
- - - 219.79-1009.25 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 591.56-1009.25 -
Rattus norvegicus
- - - 219.79-448.75 -

Cross References

Resources Reference
ChEMBL CHEMBL2237141
PubChem 10696202
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