UCSF7447   

GtoPdb Ligand ID: 10666

Synonyms: Z1514261971 | ZINC000555417447
Compound class: Synthetic organic
Comment: 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.
2D Structure
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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
SMILES / InChI / InChIKey
Canonical SMILES Clc1ccc(c(c1)Br)CNc1cccc(c1)c1nnc[nH]1
Isomeric SMILES Clc1ccc(c(c1)Br)CNc1cccc(c1)c1nnc[nH]1
InChI InChI=1S/C15H12BrClN4/c16-14-7-12(17)5-4-11(14)8-18-13-3-1-2-10(6-13)15-19-9-20-21-15/h1-7,9,18H,8H2,(H,19,20,21)
InChI Key QPTCYEYTAWEZNT-UHFFFAOYSA-N
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
Database Links
GtoPdb PubChem SID 404859113
PubChem CID 138993662
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