1,3-DIMETHYL-10-(3-(4-(PYRIMIDIN-2-YL)PIPERAZIN-1-YL)PROPYL)-7,8-DIHYDRO-1H-[1,3]DIAZEPINO[1,2-F]PURINE-2,4,9(3H,6H,10H)-TRIONE

/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 HKWJICHDSKBJBQ-UHFFFAOYSA-N
Smiles CN1C(=O)N(C)c2nc3N(CCCN4CCN(CC4)c5ncccn5)C(=O)CCCn3c2C1=O
InChI
InChI=1S/C22H29N9O3/c1-26-18-17(19(33)27(2)22(26)34)31-10-3-6-16(32)30(21(31)25-18)11-5-9-28-12-14-29(15-13-28)20-23-7-4-8-24-20/h4,7-8H,3,5-6,9-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29N9O3
Molecular Weight 467.52
AlogP 0.6
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 111.01
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
- - - 474.24-38815.04 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 474.24-38815.04 -

Cross References

Resources Reference
ChEMBL CHEMBL2237158
PubChem 11754336
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