General Information of the Compound
Compound ID
CP0893813
Compound Name
5-(4-(4-hydroxyphenoxy)-3,5-diiodobenzyl)imidazolidine-2,4-dione
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Structure
Formula
C16H12I2N2O4
Molecular Weight
550.09
Canonical SMILES
O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)cc3)c(I)c2)N1
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InChI
InChI=1S/C16H12I2N2O4/c17-11-5-8(7-13-15(22)20-16(23)19-13)6-12(18)14(11)24-10-3-1-9(21)2-4-10/h1-6,13,21H,7H2,(H2,19,20,22,23)
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InChIKey
HRXNUIDRDQCOBI-UHFFFAOYSA-N
Physicochemical Property
logP
3.1442
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
87.66
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 44452390
ChEMBL ID
CHEMBL407819
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 > 10000 nM
   TI
   LI
   LO
   TS
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 > 20000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 1700 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 > 10000 nM
   TI
   LI
   LO
   TS
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 > 20000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 2000 nM