General Information of the Compound
Compound ID
CP0577024
Compound Name
cyclopentyl-[4-[2-(4-methoxy-2-phenylmethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]methanone
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Structure
Formula
C31H34N4O3
Molecular Weight
510.638
Canonical SMILES
COc1ccc(-c2cn3ccc(cc3n2)N2CCN(CC2)C(=O)C2CCCC2)c(OCc2ccccc2)c1
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InChI
InChI=1S/C31H34N4O3/c1-37-26-11-12-27(29(20-26)38-22-23-7-3-2-4-8-23)28-21-35-14-13-25(19-30(35)32-28)33-15-17-34(18-16-33)31(36)24-9-5-6-10-24/h2-4,7-8,11-14,19-21,24H,5-6,9-10,15-18,22H2,1H3
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InChIKey
FOJSKFITMVNYKH-UHFFFAOYSA-N
Physicochemical Property
logP
5.4277
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
59.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
38

"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: 168275118
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: 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 = 5130 nM
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