General Information of the Compound
Compound ID
CP0401727
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-[[2-[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-5-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]hexanamide
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Structure
Formula
C59H66BF2N7O10S
Molecular Weight
1114.091
Canonical SMILES
COc1ccc(cc1)C(=O)c1cn(CCN2CCOCC2)c2ccc(OCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc3ccc(\C=C\C4=[N+]5C(C=C4)=Cc4ccc(-c6cccs6)n4[B-]5(F)F)cc3)cc12
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InChI
InChI=1S/C59H66BF2N7O10S/c1-74-48-19-11-44(12-20-48)59(73)52-40-67(28-27-66-29-33-77-34-30-66)53-23-21-50(39-51(52)53)79-42-58(72)65-26-32-76-36-35-75-31-25-64-56(70)7-3-2-4-24-63-57(71)41-78-49-17-9-43(10-18-49)8-13-45-14-15-46-38-47-16-22-54(55-6-5-37-80-55)69(47)60(61,62)68(45)46/h5-6,8-23,37-40H,2-4,7,24-36,41-42H2,1H3,(H,63,71)(H,64,70)(H,65,72)/b13-8+
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InChIKey
RNWLOBZNALLKCG-MDWZMJQESA-N
Physicochemical Property
logP
7.457
Rotatable Bonds
30
Heavy Atom Count
80
Polar Areas
175.86
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
14
Complexity
80

"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).

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PubChem ID
CID: 145980016
ChEMBL ID
CHEMBL4278012
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: PT00834, Cannabinoid receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS