General Information of the Compound
Compound ID
CP0538991
Compound Name
5-[[4-[2-[1,3-benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
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Structure
Formula
C22H23N3O3S2
Molecular Weight
441.578
Canonical SMILES
CC(C)N(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1nc2ccccc2s1
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InChI
InChI=1S/C22H23N3O3S2/c1-14(2)25(21-23-17-5-3-4-6-18(17)29-21)11-12-28-16-9-7-15(8-10-16)13-19-20(26)24-22(27)30-19/h3-10,14,19H,11-13H2,1-2H3,(H,24,26,27)
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InChIKey
XPICPMLLPSXQEL-UHFFFAOYSA-N
Physicochemical Property
logP
4.4842
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
71.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
30

"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: 59411499
ChEMBL ID
CHEMBL4095771
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: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 530 nM
   TI
   LI
   LO
   TS
2
IC50 = 20000 nM
   TI
   LI
   LO
   TS