General Information of the Compound
Compound ID
CP0436626
Compound Name
N-benzyl-2-(3,4-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C23H23N3O2
Molecular Weight
373.456
Canonical SMILES
COc1ccc(cc1OC)-c1nc2ccc(C)cn2c1NCc1ccccc1
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InChI
InChI=1S/C23H23N3O2/c1-16-9-12-21-25-22(18-10-11-19(27-2)20(13-18)28-3)23(26(21)15-16)24-14-17-7-5-4-6-8-17/h4-13,15,24H,14H2,1-3H3
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InChIKey
BARIGRGUFRRRMV-UHFFFAOYSA-N
Physicochemical Property
logP
4.93902
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
47.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 3205789
SID: 26735785
ChEMBL ID
CHEMBL4077083
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 = 910 nM
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