General Information of the Compound
Compound ID
CP0143022
Compound Name
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylpentanamide
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Structure
Formula
C15H20N2O4S3
Molecular Weight
388.536
Canonical SMILES
CCCC(Sc1nc2ccc(OCC)cc2s1)C(=O)NS(C)(=O)=O
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InChI
InChI=1S/C15H20N2O4S3/c1-4-6-12(14(18)17-24(3,19)20)22-15-16-11-8-7-10(21-5-2)9-13(11)23-15/h7-9,12H,4-6H2,1-3H3,(H,17,18)
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InChIKey
WVBNWMVLFVQWGO-UHFFFAOYSA-N
Physicochemical Property
logP
3.0316
Rotatable Bonds
8
Heavy Atom Count
24
Polar Areas
85.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
24

"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: 71453153
SID: 163529245
ChEMBL ID
CHEMBL2153834
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: PT00910, Peroxisome proliferator-activated receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 8870 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 480 nM