General Information of the Compound
| Compound ID |
CP0869138
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-endo-(8-{2-[(2-methanesulfonylacetyl)-(4-methyl-cyclohexylmethyl)amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Formula |
C29H42F3N3O6S
|
||||||||||||||||||
| Molecular Weight |
617.731
|
||||||||||||||||||
| Canonical SMILES |
CC1CCC(CN(CCN2[C@@H]3CC[C@H]2C[C@@H](c2cccc(C(N)=O)c2)C3)C(=O)CS(C)(=O)=O)CC1.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C27H41N3O4S.C2HF3O2/c1-19-6-8-20(9-7-19)17-29(26(31)18-35(2,33)34)12-13-30-24-10-11-25(30)16-23(15-24)21-4-3-5-22(14-21)27(28)32;3-2(4,5)1(6)7/h3-5,14,19-20,23-25H,6-13,15-18H2,1-2H3,(H2,28,32);(H,6,7)/t19?,20?,23-,24+,25-;
Show/Hide
|
||||||||||||||||||
| InChIKey |
GRRYPKBKVIGDER-BGRHAWAUSA-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