General Information of the Compound
Compound ID
CP0496490
Compound Name
2-[2-(2,4,6-Trimethyl-phenoxy)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-amide
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Structure
Formula
C24H30N2O5S2
Molecular Weight
490.647
Canonical SMILES
Cc1cc(C)c(OCC(=O)Nc2sc3CCCCc3c2C(=O)NC2CCS(=O)(=O)C2)c(C)c1
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InChI
InChI=1S/C24H30N2O5S2/c1-14-10-15(2)22(16(3)11-14)31-12-20(27)26-24-21(18-6-4-5-7-19(18)32-24)23(28)25-17-8-9-33(29,30)13-17/h10-11,17H,4-9,12-13H2,1-3H3,(H,25,28)(H,26,27)
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InChIKey
YGEAEJNUKIWJMJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.48656
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
101.57
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 3703767
ChEMBL ID
CHEMBL560383
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 = 325 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 = 58 nM
   TI
   LI
   LO
   TS