General Information of the Compound
Compound ID
CP0489749
Compound Name
6-(4-chlorophenyl)-5-[2-(3,4-dichlorophenyl)ethoxymethyl]imidazo[2,1-b][1,3]thiazole
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Structure
Formula
C20H15Cl3N2OS
Molecular Weight
437.779
Canonical SMILES
Clc1ccc(cc1)-c1nc2sccn2c1COCCc1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C20H15Cl3N2OS/c21-15-4-2-14(3-5-15)19-18(25-8-10-27-20(25)24-19)12-26-9-7-13-1-6-16(22)17(23)11-13/h1-6,8,10-11H,7,9,12H2
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InChIKey
GSUDPDTUFUNPQG-UHFFFAOYSA-N
Physicochemical Property
logP
6.7823
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
26.53
Hydrogen Bond Donor Count
0
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: 142505454
ChEMBL ID
CHEMBL4438442
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: PT03733, Nuclear receptor subfamily 1 group I member 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 190 nM
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