UCSF4226

Ligand id: 10667

Name: UCSF4226

Structure and Physico-chemical Properties

2D Structure
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Calculated 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

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(2-bromo-5-methoxyphenyl)methyl]pyridin-3-amine
Synonyms
Z1610979660 | ZINC000128734226
Comments
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.
Database Links
GtoPdb PubChem SID 404859114
PubChem CID 103828029
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