General Information of the Compound
Compound ID
CP0245114
Compound Name
(E)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
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Synonyms
338404-52-7
6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME
6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde-O-(3,4-dichlorobenzyl)oxime
6-(4-chlorophenyl)imidazo(2,1-b)(1,3)thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime
6-[4-Chlorophenyl]imidazo[2,1-b][1,3]thiazole-5-carbaldehydeo-[3,4-dichlorobenzyl]oxime
BCBcMAP01_000217
BSPBio_001028
CHEBI:92928
CHEMBL458603
CITCO
CITCO cpd
D77H8321PB
DTXSID4040761
SCHEMBL241281
Spectrum5_001974
UNII-D77H8321PB
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Structure
Formula
C19H12Cl3N3OS
Molecular Weight
436.751
Canonical SMILES
Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
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InChIKey
ZQWBOKJVVYNKTL-AUEPDCJTSA-N
CAS
338404-52-7
Physicochemical Property
logP
6.5737
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
38.89
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 9600409
SID: 85287714
ChEMBL ID
CHEMBL458603
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 = 990 nM
   TI
   LI
   LO
   TS
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)  3
1
EC50 = 20 nM
   TI
   LI
   LO
   TS
2
EC50 = 570 nM
   TI
   LI
   LO
   TS
3
EC50 = 620 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 75 nM
   TI
   LI
   LO
   TS
CL000109 COS-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 510 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 5 nM
Clinical Information about the Compound
Drug 1 ( CITCO )
Drug Name CITCO
Target(s)
Orphan nuclear receptor NR1I3 (NR1I3)
Agonist