compound 7a [PMID: 24884590]   Click here for help

GtoPdb Ligand ID: 8840

Compound class: Synthetic organic
Comment: Compound 7a is reported as an agonist of the orphan GPCR, GPR52 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 62.47
Molecular weight 439.14
XLogP 5.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OCCNC(=O)c1cccc(c1)c1cccc2c1cc(o2)Cc1cccc(c1)C(F)(F)F
Isomeric SMILES OCCNC(=O)c1cccc(c1)c1cccc2c1cc(o2)Cc1cccc(c1)C(F)(F)F
InChI InChI=1S/C25H20F3NO3/c26-25(27,28)19-7-1-4-16(12-19)13-20-15-22-21(8-3-9-23(22)32-20)17-5-2-6-18(14-17)24(31)29-10-11-30/h1-9,12,14-15,30H,10-11,13H2,(H,29,31)
InChI Key LBKIJSKRXVUWER-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-4-yl]benzamide
Database Links Click here for help
ChEMBL Ligand CHEMBL3299119
GtoPdb PubChem SID 252827497
PubChem CID 44623954
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