UCSF3384   

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.
2D Structure
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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
SMILES / InChI / InChIKey
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)
InChI Key GXZIJEFRHJOZBW-UHFFFAOYSA-N
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
Database Links
GtoPdb PubChem SID 404859112
PubChem CID 137977202
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