General Information of the Compound
| Compound ID |
CP0846091
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
5,5-Difluoro-3-((Z)-4-(2-((6-((6-((3R,6S,7R,7aR,12bS)-9-hydroxy-7-methoxy-3-methyl-1,2,3,4,5,6,7,7a-octahydro-4a,7-ethano-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6-carboxamido)hexyl)-amino)-6-oxohexyl)amino)-2-oxoethoxy)styryl)-7-(thiophen-2-yl)-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C56H65BF2N6O7S
|
||||||||||||||||||
| Molecular Weight |
1015.046
|
||||||||||||||||||
| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C56H65BF2N6O7S/c1-63-31-27-55-50-38-16-24-45(66)51(50)72-53(55)56(70-2)26-25-54(55,47(63)33-38)35-43(56)52(69)62-30-8-4-3-7-28-60-48(67)12-6-5-9-29-61-49(68)36-71-42-21-14-37(15-22-42)13-17-39-18-19-40-34-41-20-23-44(46-11-10-32-73-46)65(41)57(58,59)64(39)40/h10-11,13-24,32,34,43,47,53,66H,3-9,12,25-31,33,35-36H2,1-2H3,(H,60,67)(H,61,68)(H,62,69)/b17-13+/t43-,47-,53-,54-,55+,56-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NFJCECRNQNFUMS-LNYXTUESSA-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 | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| 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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor