General Information of the Compound
Compound ID
CP0408119
Compound Name
N-benzyl-6-methyl-2-(1-methylpyrrol-2-yl)imidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C20H20N4
Molecular Weight
316.408
Canonical SMILES
Cc1ccc2nc(-c3cccn3C)c(NCc3ccccc3)n2c1
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InChI
InChI=1S/C20H20N4/c1-15-10-11-18-22-19(17-9-6-12-23(17)2)20(24(18)14-15)21-13-16-7-4-3-5-8-16/h3-12,14,21H,13H2,1-2H3
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InChIKey
XJIFLGMTNXMSIZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.26032
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
34.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 137633748
ChEMBL ID
CHEMBL4066026
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 1100 nM
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