compound 42 [PMID: 22545772]   Click here for help

GtoPdb Ligand ID: 5735

Compound class: Synthetic organic
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 7
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 117.09
Molecular weight 420.2
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#Cc1cnccc1COc1cnc(nc1)N1CCN(CC1C)c1noc(n1)C(C)C
Isomeric SMILES N#Cc1cnccc1COc1cnc(nc1)N1CCN(C[C@@H]1C)c1noc(n1)C(C)C
InChI InChI=1S/C21H24N8O2/c1-14(2)19-26-21(27-31-19)28-6-7-29(15(3)12-28)20-24-10-18(11-25-20)30-13-16-4-5-23-9-17(16)8-22/h4-5,9-11,14-15H,6-7,12-13H2,1-3H3/t15-/m0/s1
InChI Key UNGZTVLHLKAKQE-HNNXBMFYSA-N
References
1. Scott JS, Birch AM, Brocklehurst KJ, Broo A, Brown HS, Butlin RJ, Clarke DS, Davidsson O, Ertan A, Goldberg K et al.. (2012)
Use of small-molecule crystal structures to address solubility in a novel series of G protein coupled receptor 119 agonists: optimization of a lead and in vivo evaluation.
J Med Chem, 55 (11): 5361-79. [PMID:22545772]