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Ligand

NameSMR000035518
Molecular formulaC20H18BrN5O3
IUPAC name1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione
Molecular weight456.3
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP2.5
Synonyms1-(4-bromobenzyl)-3,7-dimethyl-8-(pyridin-3-ylmethoxy)-3,7-dihydro-1H-purine-2,6-dione
AC1LD0JP
Oprea1_587939
MLS000079195
MLS002581667
[ Show all ]
Inchi KeyACCPUSAOYYQAIQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H18BrN5O3/c1-24-16-17(23-19(24)29-12-14-4-3-9-22-10-14)25(2)20(28)26(18(16)27)11-13-5-7-15(21)8-6-13/h3-10H,11-12H2,1-2H3
PubChem CID659286
ChEMBLCHEMBL1445900
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
1431Neuropeptide S receptorQ6W5P4NPSR1Homo sapiens (Human)371

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