General Information of the Compound
Compound ID
CP0539953
Compound Name
N-benzyl-6-phenyl-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C24H19N3S
Molecular Weight
381.504
Canonical SMILES
C(Nc1c(nc2ccc(cn12)-c1ccccc1)-c1cccs1)c1ccccc1
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InChI
InChI=1S/C24H19N3S/c1-3-8-18(9-4-1)16-25-24-23(21-12-7-15-28-21)26-22-14-13-20(17-27(22)24)19-10-5-2-6-11-19/h1-15,17,25H,16H2
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InChIKey
RVNNZBCYPVDVCD-UHFFFAOYSA-N
Physicochemical Property
logP
6.3419
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
29.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 137651579
ChEMBL ID
CHEMBL4074623
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 = 200 nM
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