LY-518674   Click here for help

GtoPdb Ligand ID: 2658

Synonyms: LY 518674 | LY518674
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 97.21
Molecular weight 409.2
XLogP 4.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc(cc1)Cn1[nH]c(nc1=O)CCCc1ccc(cc1)OC(C(=O)O)(C)C
Isomeric SMILES Cc1ccc(cc1)Cn1[nH]c(nc1=O)CCCc1ccc(cc1)OC(C(=O)O)(C)C
InChI InChI=1S/C23H27N3O4/c1-16-7-9-18(10-8-16)15-26-22(29)24-20(25-26)6-4-5-17-11-13-19(14-12-17)30-23(2,3)21(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)(H,24,25,29)
InChI Key PNHFDVSKDSLUFH-UHFFFAOYSA-N
References
1. Xu Y, Mayhugh D, Saeed A, Wang X, Thompson RC, Dominianni SJ, Kauffman RF, Singh J, Bean JS, Bensch WR, Barr RJ, Osborne J, Montrose-Rafizadeh C, Zink RW, Yumibe NP, Huang N, Luffer-Atlas D, Rungta D, Maise DE, Mantlo NB. (2003)
Design and synthesis of a potent and selective triazolone-based peroxisome proliferator-activated receptor alpha agonist.
J Med Chem, 46 (24): 5121-4. [PMID:14613314]