UCSF4226   

GtoPdb Ligand ID: 10667

Synonyms: Z1610979660 | ZINC000128734226
Compound class: Synthetic organic
Comment: UCSF4226 was found to act as selective agonist of the melatonin receptor 1B (MT2 receptor) [1]. It represents a novel chemotype for MT ligands, and was designed using structure-based optimisation of a lead molecule that was identified in a docking screen of 150 million virtual molecules against a MT1 crystal structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 34.15
Molecular weight 292.02
XLogP 2.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(c(c1)CNc1cccnc1)Br
Isomeric SMILES COc1ccc(c(c1)CNc1cccnc1)Br
InChI InChI=1S/C13H13BrN2O/c1-17-12-4-5-13(14)10(7-12)8-16-11-3-2-6-15-9-11/h2-7,9,16H,8H2,1H3
InChI Key BLNNXJOEJRKHAM-UHFFFAOYSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
MT2 receptor Hs Agonist Agonist 8.1 pEC50 - 1
pEC50 8.1 (EC50 7.08x10-9 M) [1]
MT1 receptor Hs Agonist Agonist 6.8 pEC50 - 1
pEC50 6.8 (EC50 1.479x10-7 M) [1]