compound 9n [PMID: 18752940]   

GtoPdb Ligand ID: 5795

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 68.52
Molecular weight 428.22
XLogP 5.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(NC(=O)c1cnc2n(c1C)ncc2c1ccc(cc1)C(C)C)COc1ccccc1
Isomeric SMILES C[C@@H](NC(=O)c1cnc2n(c1C)ncc2c1ccc(cc1)C(C)C)COc1ccccc1
InChI InChI=1S/C26H28N4O2/c1-17(2)20-10-12-21(13-11-20)24-15-28-30-19(4)23(14-27-25(24)30)26(31)29-18(3)16-32-22-8-6-5-7-9-22/h5-15,17-18H,16H2,1-4H3,(H,29,31)/t18-/m1/s1
InChI Key DJSWNINDPRRCLC-GOSISDBHSA-N
References
1. Shen HC, Taggart AK, Wilsie LC, Waters MG, Hammond ML, Tata JR, Colletti SL. (2008)
Discovery of pyrazolopyrimidines as the first class of allosteric agonists for the high affinity nicotinic acid receptor GPR109A.
Bioorg. Med. Chem. Lett., 18 (18): 4948-51. [PMID:18752940]