General Information of the Compound
Compound ID
CP0733970
Compound Name
5-(4-(3-cyclopropyl-4-hydroxyphenoxy)-3,5-diiodobenzyl)imidazolidine-2,4-dione
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Structure
Formula
C19H16I2N2O4
Molecular Weight
590.155
Canonical SMILES
O=C1NC(=O)C(Cc2cc(I)c(Oc3ccc(O)c(C4CC4)c3)c(I)c2)N1
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InChI
InChI=1S/C19H16I2N2O4/c20-13-5-9(7-15-18(25)23-19(26)22-15)6-14(21)17(13)27-11-3-4-16(24)12(8-11)10-1-2-10/h3-6,8,10,15,24H,1-2,7H2,(H2,22,23,25,26)
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InChIKey
HFNOBCLNQQFRAY-UHFFFAOYSA-N
Physicochemical Property
logP
4.0216
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
87.66
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 44452389
ChEMBL ID
CHEMBL260482
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 = 39 nM
   TI
   LI
   LO
   TS
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 145 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 25 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 = 100 nM
   TI
   LI
   LO
   TS
CL000043 U2OS Homo sapiens (Human)  1
1
EC50 = 2000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 49 nM