General Information of the Compound
| Compound ID |
CP0851345
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-endo-(8-{2-[(2,6-difluorobenzyl)-((S)-2-hydroxy-4-methylpentanoyl)-amino]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)benzamide trifluoroacetate salt
Show/Hide
|
||||||||||||||||||
| Formula |
C31H38F5N3O5
|
||||||||||||||||||
| Molecular Weight |
627.651
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@H](O)C(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F.O=C(O)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H37F2N3O3.C2HF3O2/c1-18(2)13-27(35)29(37)33(17-24-25(30)7-4-8-26(24)31)11-12-34-22-9-10-23(34)16-21(15-22)19-5-3-6-20(14-19)28(32)36;3-2(4,5)1(6)7/h3-8,14,18,21-23,27,35H,9-13,15-17H2,1-2H3,(H2,32,36);(H,6,7)/t21-,22+,23-,27-;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GMTFTKCTBBJPRO-IBTNOSARSA-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