General Information of the Compound
Compound ID
CP0647090
Compound Name
5-(4-(4-hydroxy-3-methylphenoxy)-3,5-diiodobenzyl)imidazolidine-2,4-dione
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Structure
Formula
C17H14I2N2O4
Molecular Weight
564.117
Canonical SMILES
Cc1cc(Oc2c(I)cc(CC3NC(=O)NC3=O)cc2I)ccc1O
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InChI
InChI=1S/C17H14I2N2O4/c1-8-4-10(2-3-14(8)22)25-15-11(18)5-9(6-12(15)19)7-13-16(23)21-17(24)20-13/h2-6,13,22H,7H2,1H3,(H2,20,21,23,24)
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InChIKey
LOFMSGBJMJLFHW-UHFFFAOYSA-N
Physicochemical Property
logP
3.45262
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
87.66
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 44452418
ChEMBL ID
CHEMBL264152
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 = 27 nM
   TI
   LI
   LO
   TS
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 146 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 42 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 = 180 nM
   TI
   LI
   LO
   TS
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 4000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 53 nM