DY131   

GtoPdb Ligand ID: 2834

Synonyms: DY-131 | GSK9089
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 64.93
Molecular weight 311.16
XLogP 4.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCN(c1ccc(cc1)C=NNC(=O)c1ccc(cc1)O)CC
Isomeric SMILES CCN(c1ccc(cc1)/C=N/NC(=O)c1ccc(cc1)O)CC
InChI InChI=1S/C18H21N3O2/c1-3-21(4-2)16-9-5-14(6-10-16)13-19-20-18(23)15-7-11-17(22)12-8-15/h5-13,22H,3-4H2,1-2H3,(H,20,23)/b19-13+
InChI Key WLKOCYWYAWBGKY-CPNJWEJPSA-N
References
1. Yu DD, Forman BM. (2005)
Identification of an agonist ligand for estrogen-related receptors ERRbeta/gamma.
Bioorg. Med. Chem. Lett., 15 (5): 1311-3. [PMID:15713377]
2. Zuercher WJ, Gaillard S, Orband-Miller LA, Chao EY, Shearer BG, Jones DG, Miller AB, Collins JL, McDonnell DP, Willson TM. (2005)
Identification and structure-activity relationship of phenolic acyl hydrazones as selective agonists for the estrogen-related orphan nuclear receptors ERRbeta and ERRgamma.
J. Med. Chem., 48 (9): 3107-9. [PMID:15857113]