General Information of the Compound
| Compound ID |
CP0536539
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-[2-[2-[2-[6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanoylamino]ethoxy]ethoxy]ethyl]-7-[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-5-yl]oxyheptanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C64H76BF2N7O10S
|
||||||||||||||||||
| Molecular Weight |
1184.226
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(cc1)C(=O)c1cn(CCN2CCOCC2)c2ccc(OCCCCCCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc(\C=C\C4=[N+]5C(C=C4)=Cc4ccc(-c6cccs6)n4[B-]5(F)F)cc3)cc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C64H76BF2N7O10S/c1-79-53-24-16-49(17-25-53)64(78)57-46-72(33-32-71-34-39-82-40-35-71)58-28-26-55(45-56(57)58)83-36-8-3-2-5-11-61(75)69-30-37-80-41-42-81-38-31-70-62(76)12-6-4-7-29-68-63(77)47-84-54-22-14-48(15-23-54)13-18-50-19-20-51-44-52-21-27-59(60-10-9-43-85-60)74(52)65(66,67)73(50)51/h9-10,13-28,43-46H,2-8,11-12,29-42,47H2,1H3,(H,68,77)(H,69,75)(H,70,76)/b18-13+
Show/Hide
|
||||||||||||||||||
| InChIKey |
INKOBAGODDEACF-QGOAFFKASA-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: PT01298, Cannabinoid receptor 1
Protein ID: PT00834, Cannabinoid receptor 2