General Information of the Compound
Compound ID
CP0786747
Compound Name
5-[4-(2-Chloro-4-trifluoromethylphenoxy)-3-methoxybenzylidene]thiazolidine-2,4-dione
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Structure
Formula
C18H11ClF3NO4S
Molecular Weight
429.803
Canonical SMILES
COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Cl
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InChI
InChI=1S/C18H11ClF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)/b15-7-
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InChIKey
USOPBKQVIILZGG-CHHVJCJISA-N
Physicochemical Property
logP
5.4836
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
64.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 25008854
SID: 56350842
ChEMBL ID
CHEMBL1671965
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 = 2300 nM
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