General Information of the Compound
Compound ID
CP0408117
Compound Name
N-benzyl-2-(4-bromophenyl)-6-methylimidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C21H18BrN3
Molecular Weight
392.3
Canonical SMILES
Cc1ccc2nc(c(NCc3ccccc3)n2c1)-c1ccc(Br)cc1
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InChI
InChI=1S/C21H18BrN3/c1-15-7-12-19-24-20(17-8-10-18(22)11-9-17)21(25(19)14-15)23-13-16-5-3-2-4-6-16/h2-12,14,23H,13H2,1H3
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InChIKey
OCLQQVCZXBJULT-UHFFFAOYSA-N
Physicochemical Property
logP
5.68432
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
29.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 137647356
ChEMBL ID
CHEMBL4080439
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 = 430 nM
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