UCSF7447

Ligand id: 10666

Name: UCSF7447

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 53.6
Molecular weight 361.99
XLogP 5.78
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(2-bromo-4-chlorophenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)aniline
Synonyms
Z1514261971 | ZINC000555417447
Comments
UCSF7447 was found to act as selective inverse agonist of the melatonin receptor 1A (MT1 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 404859113
PubChem CID 138993662
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