UCSF3384

Ligand id: 10665

Name: UCSF3384

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 5
Topological polar surface area 53.6
Molecular weight 292.17
XLogP 5.76
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[(4-propan-2-ylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)aniline
Synonyms
Z1480758218 | ZINC000157673384
Comments
UCSF3384 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 404859112
PubChem CID 137977202
Search Google for chemical match using the InChIKey GXZIJEFRHJOZBW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GXZIJEFRHJOZBW
Search UniChem for chemical match using the InChIKey GXZIJEFRHJOZBW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GXZIJEFRHJOZBW