UCSF4226   Click here for help

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.
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Z1610979660 | ZINC000128734226
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Specialist databases
GPCRdb Ligand UCSF4226
Other databases
GtoPdb PubChem SID 404859114
PubChem CID 103828029
Search Google for chemical match using the InChIKey BLNNXJOEJRKHAM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BLNNXJOEJRKHAM
UniChem Compound Search for chemical match using the InChIKey BLNNXJOEJRKHAM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BLNNXJOEJRKHAM-UHFFFAOYSA-N