General Information of the Compound
Compound ID
CP0446052
Compound Name
ethyl 2-(naphthalen-1-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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Structure
Formula
C21H21NO4S2
Molecular Weight
415.536
Canonical SMILES
CCOC(=O)c1c(NS(=O)(=O)c2cccc3ccccc23)sc2CCCCc12
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InChI
InChI=1S/C21H21NO4S2/c1-2-26-21(23)19-16-11-5-6-12-17(16)27-20(19)22-28(24,25)18-13-7-9-14-8-3-4-10-15(14)18/h3-4,7-10,13,22H,2,5-6,11-12H2,1H3
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InChIKey
JXXNYILRKWQKIS-UHFFFAOYSA-N
Physicochemical Property
logP
4.7576
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
72.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 134157291
ChEMBL ID
CHEMBL3984867
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 > 10000 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 = 800 nM
   TI
   LI
   LO
   TS