diarylpropionitrile   Click here for help

GtoPdb Ligand ID: 2825

Abbreviated name: DPN
Compound class: Synthetic organic
Comment: DPN is an estrogen receptor β selective agonist [3].
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 1
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 64.25
Molecular weight 239.09
XLogP 2.41
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES N#CC(c1ccc(cc1)O)Cc1ccc(cc1)O
Isomeric SMILES N#CC(c1ccc(cc1)O)Cc1ccc(cc1)O
InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
1. Meyers MJ, Sun J, Carlson KE, Marriner GA, Katzenellenbogen BS, Katzenellenbogen JA. (2001)
Estrogen receptor-beta potency-selective ligands: structure-activity relationship studies of diarylpropionitriles and their acetylene and polar analogues.
J Med Chem, 44 (24): 4230-51. [PMID:11708925]
2. Stauffer SR, Coletta CJ, Tedesco R, Nishiguchi G, Carlson K, Sun J, Katzenellenbogen BS, Katzenellenbogen JA. (2000)
Pyrazole ligands: structure-affinity/activity relationships and estrogen receptor-alpha-selective agonists.
J Med Chem, 43 (26): 4934-47. [PMID:11150164]
3. Waters EM, Mitterling K, Spencer JL, Mazid S, McEwen BS, Milner TA. (2009)
Estrogen receptor alpha and beta specific agonists regulate expression of synaptic proteins in rat hippocampus.
Brain Res, 1290: 1-11. [PMID:19596275]