compound 2g [PMID: 19309152]   

GtoPdb Ligand ID: 5791

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 103.93
Molecular weight 377.14
XLogP 2.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1ccccc1C(=O)O)CCc1cnn2c1CCc1c2ccc(c1)O
Isomeric SMILES O=C(Nc1ccccc1C(=O)O)CCc1cnn2c1CCc1c2ccc(c1)O
InChI InChI=1S/C21H19N3O4/c25-15-7-9-18-13(11-15)5-8-19-14(12-22-24(18)19)6-10-20(26)23-17-4-2-1-3-16(17)21(27)28/h1-4,7,9,11-12,25H,5-6,8,10H2,(H,23,26)(H,27,28)
InChI Key PCUNTWOSLIUDRR-UHFFFAOYSA-N
References
1. Shen HC, Ding FX, Deng Q, Wilsie LC, Krsmanovic ML, Taggart AK, Carballo-Jane E, Ren N, Cai TQ, Wu TJ et al.. (2009)
Discovery of novel tricyclic full agonists for the G-protein-coupled niacin receptor 109A with minimized flushing in rats.
J. Med. Chem., 52 (8): 2587-602. [PMID:19309152]