compound 8g [PMID: 21444206]   Click here for help

GtoPdb Ligand ID: 5739

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 140.44
Molecular weight 507.14
XLogP 3.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1CCC(CC1)Sc1ncnc2c1cnn2c1ccc(cc1F)S(=O)(=O)C)OC(C)(C)C
Isomeric SMILES O=C(N1CCC(CC1)Sc1ncnc2c1cnn2c1ccc(cc1F)S(=O)(=O)C)OC(C)(C)C
InChI InChI=1S/C22H26FN5O4S2/c1-22(2,3)32-21(29)27-9-7-14(8-10-27)33-20-16-12-26-28(19(16)24-13-25-20)18-6-5-15(11-17(18)23)34(4,30)31/h5-6,11-14H,7-10H2,1-4H3
InChI Key KRCCTTRJUJRZKA-UHFFFAOYSA-N
References
1. Semple G, Ren A, Fioravanti B, Pereira G, Calderon I, Choi K, Xiong Y, Shin YJ, Gharbaoui T, Sage CR et al.. (2011)
Discovery of fused bicyclic agonists of the orphan G-protein coupled receptor GPR119 with in vivo activity in rodent models of glucose control.
Bioorg Med Chem Lett, 21 (10): 3134-41. [PMID:21444206]