General Information of the Compound
| Compound ID |
CP0863581
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-endo-(8-{2-[[2-(4-fluorophenyl)ethyl]-(2-hydroxyacetyl)amino]-ethyl}-8-aza-bicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Formula |
C28H33F4N3O5
|
||||||||||||||||||
| Molecular Weight |
567.58
|
||||||||||||||||||
| Canonical SMILES |
NC(=O)c1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3CCN(CCc2ccc(F)cc2)C(=O)CO)c1.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C26H32FN3O3.C2HF3O2/c27-22-6-4-18(5-7-22)10-11-29(25(32)17-31)12-13-30-23-8-9-24(30)16-21(15-23)19-2-1-3-20(14-19)26(28)33;3-2(4,5)1(6)7/h1-7,14,21,23-24,31H,8-13,15-17H2,(H2,28,33);(H,6,7)/t21-,23+,24-;
Show/Hide
|
||||||||||||||||||
| InChIKey |
DBKNEYGPTZCTOG-LLWNGYSHSA-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