General Information of the Compound
Compound ID
CP0570257
Compound Name
2-(2,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)imidazo[1,2-a]pyridin-7-amine
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Structure
Formula
C22H28N4O3
Molecular Weight
396.491
Canonical SMILES
COc1ccc(-c2cn3ccc(NCCCN4CCOCC4)cc3n2)c(OC)c1
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InChI
InChI=1S/C22H28N4O3/c1-27-18-4-5-19(21(15-18)28-2)20-16-26-9-6-17(14-22(26)24-20)23-7-3-8-25-10-12-29-13-11-25/h4-6,9,14-16,23H,3,7-8,10-13H2,1-2H3
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InChIKey
FADLEZWSDYWOHB-UHFFFAOYSA-N
Physicochemical Property
logP
3.1527
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
60.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 168279205
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 = 1530 nM
   TI
   LI
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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 = 69 nM
   TI
   LI
   LO
   TS