compound (+)17a [PMID: 20363624]   

GtoPdb Ligand ID: 5790

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 83.14
Molecular weight 188.08
XLogP 1.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES n1nnc([nH]1)c1n[nH]c2c1CC1C2C1
Isomeric SMILES n1nnc([nH]1)c1n[nH]c2c1CC1C2C1
InChI InChI=1S/C8H8N6/c1-3-2-5-6(4(1)3)9-10-7(5)8-11-13-14-12-8/h3-4H,1-2H2,(H,9,10)(H,11,12,13,14)
InChI Key DKSPRNJUDCWTID-UHFFFAOYSA-N
References
1. Boatman PD, Schrader TO, Kasem M, Johnson BR, Skinner PJ, Jung JK, Xu J, Cherrier MC, Webb PJ, Semple G et al.. (2010)
Potent tricyclic pyrazole tetrazole agonists of the nicotinic acid receptor (GPR109a).
Bioorg. Med. Chem. Lett., 20 (9): 2797-800. [PMID:20363624]