General Information of the Compound
Compound ID
CP0506632
Compound Name
3-benzyl-6-methyl-2-thiophen-2-ylimidazo[1,2-a]pyridine
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Structure
Formula
C19H16N2S
Molecular Weight
304.418
Canonical SMILES
Cc1ccc2nc(-c3cccs3)c(Cc3ccccc3)n2c1
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InChI
InChI=1S/C19H16N2S/c1-14-9-10-18-20-19(17-8-5-11-22-17)16(21(18)13-14)12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3
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InChIKey
DQIYGNLARNIQAV-UHFFFAOYSA-N
Physicochemical Property
logP
4.96202
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
17.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 137644228
ChEMBL ID
CHEMBL4090443
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 = 810 nM
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