General Information of the Compound
| Compound ID |
CP0517908
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
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]-N-[2-[2-[2-[5-[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-5-yl]oxypentanoylamino]ethoxy]ethoxy]ethyl]hexanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C62H72BF2N7O10S
|
||||||||||||||||||
| Molecular Weight |
1156.172
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc(cc1)C(=O)c1cn(CCN2CCOCC2)c2ccc(OCCCCC(=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/C62H72BF2N7O10S/c1-77-51-22-14-47(15-23-51)62(76)55-44-70(31-30-69-32-37-80-38-33-69)56-26-24-53(43-54(55)56)81-34-6-4-10-60(74)68-29-36-79-40-39-78-35-28-67-59(73)9-3-2-5-27-66-61(75)45-82-52-20-12-46(13-21-52)11-16-48-17-18-49-42-50-19-25-57(58-8-7-41-83-58)72(50)63(64,65)71(48)49/h7-8,11-26,41-44H,2-6,9-10,27-40,45H2,1H3,(H,66,75)(H,67,73)(H,68,74)/b16-11+
Show/Hide
|
||||||||||||||||||
| InChIKey |
BXMPLTBZQRZKGY-LFIBNONCSA-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