General Information of the Compound
Compound ID
CP0423718
Compound Name
6-(4-chlorophenyl)-N-[2-(3,4-dichlorophenyl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
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Structure
Formula
C20H14Cl3N3OS
Molecular Weight
450.778
Canonical SMILES
Clc1ccc(cc1)-c1nc2sccn2c1C(=O)NCCc1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C20H14Cl3N3OS/c21-14-4-2-13(3-5-14)17-18(26-9-10-28-20(26)25-17)19(27)24-8-7-12-1-6-15(22)16(23)11-12/h1-6,9-11H,7-8H2,(H,24,27)
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InChIKey
IESUMZUCTFUYNS-UHFFFAOYSA-N
Physicochemical Property
logP
5.9955
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
46.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 142505481
ChEMBL ID
CHEMBL4472932
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 = 1100 nM
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