General Information of the Compound
Compound ID
CP0700404
Compound Name
5-(4-(4-hydroxy-3-methoxyphenoxy)-3,5-diiodobenzyl)imidazolidine-2,4-dione
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Structure
Formula
C17H14I2N2O5
Molecular Weight
580.116
Canonical SMILES
COc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
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InChI
InChI=1S/C17H14I2N2O5/c1-25-14-7-9(2-3-13(14)22)26-15-10(18)4-8(5-11(15)19)6-12-16(23)21-17(24)20-12/h2-5,7,12,22H,6H2,1H3,(H2,20,21,23,24)
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InChIKey
XWCKALNSQFREFM-UHFFFAOYSA-N
Physicochemical Property
logP
3.1528
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
96.89
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 44452421
ChEMBL ID
CHEMBL264410
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: PT01591, Thyroid hormone receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 42 nM
   TI
   LI
   LO
   TS
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 870 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 82 nM
Protein ID: PT01018, Thyroid hormone receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 265 nM
   TI
   LI
   LO
   TS
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 8000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 119 nM