General Information of the Compound
Compound ID
CP0394013
Compound Name
5-(3,5-dimethylpiperidin-1-ylsulfonyl)-3-methyl-N-phenethylbenzofuran-2-carboxamide
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Structure
Formula
C25H30N2O4S
Molecular Weight
454.592
Canonical SMILES
CC1CC(C)CN(C1)S(=O)(=O)c1ccc2oc(C(=O)NCCc3ccccc3)c(C)c2c1
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InChI
InChI=1S/C25H30N2O4S/c1-17-13-18(2)16-27(15-17)32(29,30)21-9-10-23-22(14-21)19(3)24(31-23)25(28)26-12-11-20-7-5-4-6-8-20/h4-10,14,17-18H,11-13,15-16H2,1-3H3,(H,26,28)
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InChIKey
KNCQEUTZNNITIW-UHFFFAOYSA-N
Physicochemical Property
logP
4.38032
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
79.62
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 22422463
ChEMBL ID
CHEMBL256036
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)  1
1
Ki = 198 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)  1
1
Ki = 6000 nM
   TI
   LI
   LO
   TS