[3H]AD5075   

GtoPdb Ligand ID: 2702

Synonyms: [3H]-AD5075
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 126.96
Molecular weight 424.11
XLogP 2.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1NC(=O)C(S1)Cc1ccc(cc1)OCC(c1nc(oc1C)c1ccccc1)O
Isomeric SMILES O=C1NC(=O)C(S1)Cc1ccc(cc1)OCC(c1nc(oc1C)c1ccccc1)O
InChI InChI=1S/C22H20N2O5S/c1-13-19(23-21(29-13)15-5-3-2-4-6-15)17(25)12-28-16-9-7-14(8-10-16)11-18-20(26)24-22(27)30-18/h2-10,17-18,25H,11-12H2,1H3,(H,24,26,27)
InChI Key YVQKIDLSVHRBGZ-UHFFFAOYSA-N
References
1. Berger J, Bailey P, Biswas C, Cullinan CA, Doebber TW, Hayes NS, Saperstein R, Smith RG, Leibowitz MD. (1996)
Thiazolidinediones produce a conformational change in peroxisomal proliferator-activated receptor-gamma: binding and activation correlate with antidiabetic actions in db/db mice.
Endocrinology, 137 (10): 4189-95. [PMID:8828476]