General Information of the Compound
Compound ID
CP0438051
Compound Name
(E)-N-[(3,4-dichlorophenyl)methoxy]-1-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methanimine
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Structure
Formula
C19H13Cl2N3OS
Molecular Weight
402.306
Canonical SMILES
Clc1ccc(CO\N=C\c2c(nc3sccn23)-c2ccccc2)cc1Cl
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InChI
InChI=1S/C19H13Cl2N3OS/c20-15-7-6-13(10-16(15)21)12-25-22-11-17-18(14-4-2-1-3-5-14)23-19-24(17)8-9-26-19/h1-11H,12H2/b22-11+
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InChIKey
QRVRMJIICZJNOM-SSDVNMTOSA-N
Physicochemical Property
logP
5.9203
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
38.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 9633071
ChEMBL ID
CHEMBL4457645
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 = 580 nM
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