General Information of the Compound
Compound ID
CP0421593
Compound Name
(E)-N-[(3,4-dichlorophenyl)methoxy]-1-[6-(4-phenylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanimine
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Structure
Formula
C25H17Cl2N3OS
Molecular Weight
478.404
Canonical SMILES
Clc1ccc(CO\N=C\c2c(nc3sccn23)-c2ccc(cc2)-c2ccccc2)cc1Cl
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InChI
InChI=1S/C25H17Cl2N3OS/c26-21-11-6-17(14-22(21)27)16-31-28-15-23-24(29-25-30(23)12-13-32-25)20-9-7-19(8-10-20)18-4-2-1-3-5-18/h1-15H,16H2/b28-15+
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InChIKey
CYKGNEWIUJKXMA-RWPZCVJISA-N
Physicochemical Property
logP
7.5873
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
38.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 142505452
ChEMBL ID
CHEMBL4473036
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: PT01552, Nuclear receptor subfamily 1 group I member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 57000 nM
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