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.
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 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
SMILES / InChI / InChIKey
Click here for help
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
InChI Key JLFMYEAXZNPWBK-REWPJTCUSA-N
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
NOP receptor Hs Agonist Full agonist 9.4 pKi - 1-2
pKi 9.4 [1-2]
NOP receptor Hs Agonist Agonist 7.4 pEC50 - 2
pEC50 7.4 [2]
Description: Stimulation of GTPγ35S binding