General Information of the Compound
Compound ID
CP0457716
Compound Name
6-methyl-N-[(4-methylphenyl)methyl]-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C20H19N3S
Molecular Weight
333.46
Canonical SMILES
Cc1ccc(CNc2c(nc3ccc(C)cn23)-c2cccs2)cc1
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InChI
InChI=1S/C20H19N3S/c1-14-5-8-16(9-6-14)12-21-20-19(17-4-3-11-24-17)22-18-10-7-15(2)13-23(18)20/h3-11,13,21H,12H2,1-2H3
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InChIKey
AXEGYDFLHGQKAV-UHFFFAOYSA-N
Physicochemical Property
logP
5.29174
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
29.33
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: 137646226
ChEMBL ID
CHEMBL4081655
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 = 220 nM
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   LI
   LO
   TS