General Information of the Compound
Compound ID
CP0400948
Compound Name
ethyl 2-[bis(naphthalen-2-ylsulfonyl)amino]-5-phenylthiophene-3-carboxylate
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Structure
Formula
C33H25NO6S3
Molecular Weight
627.765
Canonical SMILES
CCOC(=O)c1cc(sc1N(S(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)c1ccc2ccccc2c1)-c1ccccc1
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InChI
InChI=1S/C33H25NO6S3/c1-2-40-33(35)30-22-31(25-12-4-3-5-13-25)41-32(30)34(42(36,37)28-18-16-23-10-6-8-14-26(23)20-28)43(38,39)29-19-17-24-11-7-9-15-27(24)21-29/h3-22H,2H2,1H3
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InChIKey
SDQCDAWLOGBRPA-UHFFFAOYSA-N
Physicochemical Property
logP
7.4824
Rotatable Bonds
8
Heavy Atom Count
43
Polar Areas
97.82
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
43

"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: 134149040
ChEMBL ID
CHEMBL3939831
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 > 10000 nM
   TI
   LI
   LO
   TS