UCSF3384   Click here for help

GtoPdb Ligand ID: 10665

Synonyms: Z1480758218 | ZINC000157673384
Compound class: Synthetic organic
Comment: 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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
Canonical SMILES CC(c1ccc(cc1)CNc1cccc(c1)c1[nH]cnn1)C
Isomeric SMILES CC(c1ccc(cc1)CNc1cccc(c1)c1[nH]cnn1)C
InChI InChI=1S/C18H20N4/c1-13(2)15-8-6-14(7-9-15)11-19-17-5-3-4-16(10-17)18-20-12-21-22-18/h3-10,12-13,19H,11H2,1-2H3,(H,20,21,22)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Z1480758218 | ZINC000157673384
Database Links Click here for help
Specialist databases
GPCRdb Ligand UCSF3384
Other databases
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
UniChem Compound Search for chemical match using the InChIKey GXZIJEFRHJOZBW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GXZIJEFRHJOZBW-UHFFFAOYSA-N