General Information of the Compound
Compound ID
CP0539023
Compound Name
N-benzyl-6-methyl-2-(2-methylphenyl)imidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C22H21N3
Molecular Weight
327.431
Canonical SMILES
Cc1ccc2nc(c(NCc3ccccc3)n2c1)-c1ccccc1C
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InChI
InChI=1S/C22H21N3/c1-16-12-13-20-24-21(19-11-7-6-8-17(19)2)22(25(20)15-16)23-14-18-9-4-3-5-10-18/h3-13,15,23H,14H2,1-2H3
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InChIKey
XAIBOTOTCQJXJL-UHFFFAOYSA-N
Physicochemical Property
logP
5.23024
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: 137654774
ChEMBL ID
CHEMBL4094934
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 = 260 nM
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