compound 3b [PMID:28943244]   Click here for help

GtoPdb Ligand ID: 9825

Compound class: Synthetic organic
Comment: A range of picolinamide derivatives, linked to an arylpiperazine moiety, were prepared and their affinity to 5-HT1A, 5-HT2A and 5-HT2C receptors determined. Compound 3b showed subnanomolar affinity towards 5-HT2A [1].
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 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 57.7
Molecular weight 340.19
XLogP 1.96
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COc1ccccc1N1CCN(CC1)CCNC(=O)c1ccccn1
Isomeric SMILES COc1ccccc1N1CCN(CC1)CCNC(=O)c1ccccn1
InChI InChI=1S/C19H24N4O2/c1-25-18-8-3-2-7-17(18)23-14-12-22(13-15-23)11-10-21-19(24)16-6-4-5-9-20-16/h2-9H,10-15H2,1H3,(H,21,24)
1. Fiorino F, Magli E, Kędzierska E, Ciano A, Corvino A, Severino B, Perissutti E, Frecentese F, Di Vaio P, Saccone I et al.. (2017)
New 5-HT1A, 5HT2Aand 5HT2Creceptor ligands containing a picolinic nucleus: Synthesis, in vitro and in vivo pharmacological evaluation.
Bioorg Med Chem, 25 (20): 5820-5837. [PMID:28943244]