Ro64-6198   Click here for help

GtoPdb Ligand ID: 1684

Synonyms: compound 3c [2] | Ro 64-6198 | Ro-646198 | Ro646198
Compound class: Synthetic organic
Comment: Activity data in PubChem for this compound is also listed against the alternative structure with CID 10763594.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 35.58
Molecular weight 401.25
XLogP 5.25
No. Lipinski's rules broken 1
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Canonical SMILES O=C1NCN(C21CCN(CC2)C1CCC2c3c1cccc3CCC2)c1ccccc1
Isomeric SMILES O=C1NCN(C21CCN(CC2)[C@H]1CC[C@H]2c3c1cccc3CCC2)c1ccccc1
InChI InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1
1. Jenck F, Wichmann J, Dautzenberg FM, Moreau JL, Ouagazzal AM, Martin JR, Lundstrom K, Cesura AM, Poli SM, Roever S et al.. (2000)
A synthetic agonist at the orphanin FQ/nociceptin receptor ORL1: anxiolytic profile in the rat.
Proc Natl Acad Sci USA, 97 (9): 4938-43. [PMID:10758169]
2. Wichmann J, Adam G, Röver S, Hennig M, Scalone M, Cesura AM, Dautzenberg FM, Jenck F. (2000)
Synthesis of (1S,3aS)-8-(2,3,3a,4,5, 6-hexahydro-1H-phenalen-1-yl)-1-phenyl-1,3,8-triaza-spiro[4. 5]decan-4-one, a potent and selective orphanin FQ (OFQ) receptor agonist with anxiolytic-like properties.
Eur J Med Chem, 35 (9): 839-51. [PMID:11006485]