General Information of the Compound
| Compound ID |
CP0869170
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-endo-(8-{2-[benzyl-(2,2-dimethylpropionyl)amino]ethyl}-8-aza-bicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Formula |
C30H38F3N3O4
|
||||||||||||||||||
| Molecular Weight |
561.645
|
||||||||||||||||||
| Canonical SMILES |
CC(C)(C)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H37N3O2.C2HF3O2/c1-28(2,3)27(33)30(19-20-8-5-4-6-9-20)14-15-31-24-12-13-25(31)18-23(17-24)21-10-7-11-22(16-21)26(29)32;3-2(4,5)1(6)7/h4-11,16,23-25H,12-15,17-19H2,1-3H3,(H2,29,32);(H,6,7)/t23-,24+,25-;
Show/Hide
|
||||||||||||||||||
| InChIKey |
MPKRIKHNYMOGCP-KOGMSPGUSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01188, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor