General Information of the Compound
Compound ID
CP0569971
Compound Name
2-(2,4-dimethoxyphenyl)-7-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridine
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Structure
Formula
C22H28N4O2
Molecular Weight
380.492
Canonical SMILES
COc1ccc(-c2cn3ccc(cc3n2)N2CCN(CC2)C(C)C)c(OC)c1
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InChI
InChI=1S/C22H28N4O2/c1-16(2)24-9-11-25(12-10-24)17-7-8-26-15-20(23-22(26)13-17)19-6-5-18(27-3)14-21(19)28-4/h5-8,13-16H,9-12H2,1-4H3
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InChIKey
UIQKQMIPZIGLSU-UHFFFAOYSA-N
Physicochemical Property
logP
3.5489
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
42.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 168280164
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 = 466 nM
   TI
   LI
   LO
   TS
Protein ID: PT02546, Toll-like receptor 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000381 HEK-Blue hTLR8 Homo sapiens (Human)  1
1
IC50 = 8320 nM
   TI
   LI
   LO
   TS
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 = 40 nM
   TI
   LI
   LO
   TS