EPPTB   Click here for help

GtoPdb Ligand ID: 5457

Synonyms: Ro 5212773 | Ro-5212773 | Ro5212773
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 41.57
Molecular weight 378.16
XLogP 5.09
No. Lipinski's rules broken 1
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Canonical SMILES CCOc1cccc(c1)NC(=O)c1ccc(c(c1)C(F)(F)F)N1CCCC1
Isomeric SMILES CCOc1cccc(c1)NC(=O)c1ccc(c(c1)C(F)(F)F)N1CCCC1
InChI InChI=1S/C20H21F3N2O2/c1-2-27-16-7-5-6-15(13-16)24-19(26)14-8-9-18(25-10-3-4-11-25)17(12-14)20(21,22)23/h5-9,12-13H,2-4,10-11H2,1H3,(H,24,26)
1. Bradaia A, Trube G, Stalder H, Norcross RD, Ozmen L, Wettstein JG, Pinard A, Buchy D, Gassmann M, Hoener MC et al.. (2009)
The selective antagonist EPPTB reveals TAAR1-mediated regulatory mechanisms in dopaminergic neurons of the mesolimbic system.
Proc Natl Acad Sci USA, 106 (47): 20081-6. [PMID:19892733]
2. Stalder H, Hoener MC, Norcross RD. (2011)
Selective antagonists of mouse trace amine-associated receptor 1 (mTAAR1): discovery of EPPTB (RO5212773).
Bioorg Med Chem Lett, 21 (4): 1227-31. [PMID:21237643]