General Information of the Compound
Compound ID
CP0334844
Compound Name
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[3-[2-(diethylamino)ethoxy]phenyl]methanone
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Structure
Formula
C42H50N2O4
Molecular Weight
646.872
Canonical SMILES
CCN(CC)CCOc1cccc(c1)C(=O)c1c(oc2ccccc12)-c1ccc(OCCCCCCCN(C)Cc2ccccc2)cc1
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InChI
InChI=1S/C42H50N2O4/c1-4-44(5-2)28-30-47-37-20-16-19-35(31-37)41(45)40-38-21-12-13-22-39(38)48-42(40)34-23-25-36(26-24-34)46-29-15-8-6-7-14-27-43(3)32-33-17-10-9-11-18-33/h9-13,16-26,31H,4-8,14-15,27-30,32H2,1-3H3
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InChIKey
VKYASPBNOSOSCP-UHFFFAOYSA-N
Physicochemical Property
logP
9.5127
Rotatable Bonds
20
Heavy Atom Count
48
Polar Areas
55.15
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
48

"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: 71458715
SID: 163538569
ChEMBL ID
CHEMBL2160223
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 6380 nM
   TI
   LI
   LO
   TS
2
Ki = 2570 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 2710 nM
   TI
   LI
   LO
   TS
2
Ki = 690 nM
   TI
   LI
   LO
   TS