General Information of the Compound
Compound ID
CP0407804
Compound Name
6-methyl-N-(3-phenylpropyl)-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C21H21N3S
Molecular Weight
347.487
Canonical SMILES
Cc1ccc2nc(-c3cccs3)c(NCCCc3ccccc3)n2c1
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InChI
InChI=1S/C21H21N3S/c1-16-11-12-19-23-20(18-10-6-14-25-18)21(24(19)15-16)22-13-5-9-17-7-3-2-4-8-17/h2-4,6-8,10-12,14-15,22H,5,9,13H2,1H3
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InChIKey
XDASSXLOVGJBNU-UHFFFAOYSA-N
Physicochemical Property
logP
5.41592
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
29.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 137645546
ChEMBL ID
CHEMBL4082610
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 = 230 nM
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