General Information of the Compound
Compound ID
CP0257209
Compound Name
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-morpholin-4-ylethoxy)phenyl]methanone
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Structure
Formula
C42H48N2O5
Molecular Weight
660.855
Canonical SMILES
CN(CCCCCCCOc1ccc(cc1)-c1oc2ccccc2c1C(=O)c1ccc(OCCN2CCOCC2)cc1)Cc1ccccc1
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InChI
InChI=1S/C42H48N2O5/c1-43(32-33-12-6-5-7-13-33)24-10-3-2-4-11-28-47-36-22-18-35(19-23-36)42-40(38-14-8-9-15-39(38)49-42)41(45)34-16-20-37(21-17-34)48-31-27-44-25-29-46-30-26-44/h5-9,12-23H,2-4,10-11,24-32H2,1H3
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InChIKey
KNDNTYBIRAVLQO-UHFFFAOYSA-N
Physicochemical Property
logP
8.5031
Rotatable Bonds
18
Heavy Atom Count
49
Polar Areas
64.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
49

"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: 71456859
SID: 163538740
ChEMBL ID
CHEMBL2160225
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 = 1370 nM
   TI
   LI
   LO
   TS
2
Ki = 550 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 = 2270 nM
   TI
   LI
   LO
   TS
2
Ki = 580 nM
   TI
   LI
   LO
   TS