General Information of the Compound
Compound ID
CP0543565
Compound Name
2-(4-methoxy-2-phenylmethoxyphenyl)-7-piperazin-1-ylimidazo[1,2-a]pyridine
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Structure
Formula
C25H26N4O2
Molecular Weight
414.509
Canonical SMILES
COc1ccc(-c2cn3ccc(cc3n2)N2CCNCC2)c(OCc2ccccc2)c1
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InChI
InChI=1S/C25H26N4O2/c1-30-21-7-8-22(24(16-21)31-18-19-5-3-2-4-6-19)23-17-29-12-9-20(15-25(29)27-23)28-13-10-26-11-14-28/h2-9,12,15-17,26H,10-11,13-14,18H2,1H3
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InChIKey
ABSIADNCEKEGEZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.9985
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
51.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 168276718
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: PT02160, Toll-like receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000686 HEK-Blue hTLR7 Homo sapiens (Human)  1
1
IC50 = 1130 nM
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Protein ID: PT01922, Toll-like receptor 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000685 HEK-Blue hTLR9 Homo sapiens (Human)  1
1
IC50 = 55 nM
   TI
   LI
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   TS