General Information of the Compound
Compound ID
CP0535248
Compound Name
N-benzyl-6-methoxy-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C19H17N3OS
Molecular Weight
335.432
Canonical SMILES
COc1ccc2nc(-c3cccs3)c(NCc3ccccc3)n2c1
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InChI
InChI=1S/C19H17N3OS/c1-23-15-9-10-17-21-18(16-8-5-11-24-16)19(22(17)13-15)20-12-14-6-3-2-4-7-14/h2-11,13,20H,12H2,1H3
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InChIKey
PKOYHISXNXPPGM-UHFFFAOYSA-N
Physicochemical Property
logP
4.6835
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
38.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 137653334
ChEMBL ID
CHEMBL4095078
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 = 830 nM
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