General Information of the Compound
Compound ID
CP0509519
Compound Name
N-benzyl-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C18H15N3S
Molecular Weight
305.406
Canonical SMILES
C(Nc1c(nc2ccccn12)-c1cccs1)c1ccccc1
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InChI
InChI=1S/C18H15N3S/c1-2-7-14(8-3-1)13-19-18-17(15-9-6-12-22-15)20-16-10-4-5-11-21(16)18/h1-12,19H,13H2
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InChIKey
NJAVVNOILNLFJD-UHFFFAOYSA-N
Physicochemical Property
logP
4.6749
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
29.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 808655
ChEMBL ID
CHEMBL4096700
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 = 4000 nM
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