derivative 17 [Nakahata et al., 2018]   Click here for help

GtoPdb Ligand ID: 9804

Synonyms: example 65 [WO2011078360] [2]
PDB Ligand
Compound class: Synthetic organic
Comment: Derivative 17 is a potent GPR52 agonist with in vivo activity [1]. GPR52 agonists are being investigated as novel anti-psychotics.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 115.1
Molecular weight 489.13
XLogP 3.24
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCNC(=O)c1c(C)nn(c1CO)c1cccc2c1sc(c2)Cc1cccc(c1)C(F)(F)F
Isomeric SMILES OCCNC(=O)c1c(C)nn(c1CO)c1cccc2c1sc(c2)Cc1cccc(c1)C(F)(F)F
InChI InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)20(13-32)30(29-14)19-7-3-5-16-12-18(34-22(16)19)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33)
InChI Key VJMRKWPMFQGIPI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
Synonyms Click here for help
example 65 [WO2011078360] [2]
Database Links Click here for help
GtoPdb PubChem SID 354702276
PubChem CID 69921479
RCSB PDB Ligand EN6
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