General Information of the Compound
Compound ID
CP0538992
Compound Name
(5Z)-5-[[4-[2-[methyl(naphthalen-2-yl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
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Structure
Formula
C23H20N2O3S
Molecular Weight
404.491
Canonical SMILES
CN(CCOc1ccc(\C=C2/SC(=O)NC2=O)cc1)c1ccc2ccccc2c1
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InChI
InChI=1S/C23H20N2O3S/c1-25(19-9-8-17-4-2-3-5-18(17)15-19)12-13-28-20-10-6-16(7-11-20)14-21-22(26)24-23(27)29-21/h2-11,14-15H,12-13H2,1H3,(H,24,26,27)/b21-14-
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InChIKey
IKBYBIUKXYGCGV-STZFKDTASA-N
Physicochemical Property
logP
4.6789
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
58.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 137635167
ChEMBL ID
CHEMBL4059763
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 = 1600 nM
   TI
   LI
   LO
   TS
2
IC50 = 40000 nM
   TI
   LI
   LO
   TS