General Information of the Compound
Compound ID
CP0672918
Compound Name
5-[4-(2-Trifluoromethylphenoxy)-3-methoxybenzylidene]-thiazolidine-2,4-dione
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Structure
Formula
C18H12F3NO4S
Molecular Weight
395.358
Canonical SMILES
COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccccc1C(F)(F)F
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InChI
InChI=1S/C18H12F3NO4S/c1-25-14-8-10(9-15-16(23)22-17(24)27-15)6-7-13(14)26-12-5-3-2-4-11(12)18(19,20)21/h2-9H,1H3,(H,22,23,24)/b15-9-
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InChIKey
DTWGKFUSEYNFHI-DHDCSXOGSA-N
Physicochemical Property
logP
4.8302
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
64.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 51051125
SID: 118045509
ChEMBL ID
CHEMBL1671972
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: PT02513, Steroid hormone receptor ERR1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 700 nM
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