General Information of the Compound
Compound ID
CP0407803
Compound Name
7-methyl-N-(4-phenylbutyl)-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C22H23N3S
Molecular Weight
361.514
Canonical SMILES
Cc1ccn2c(NCCCCc3ccccc3)c(nc2c1)-c1cccs1
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InChI
InChI=1S/C22H23N3S/c1-17-12-14-25-20(16-17)24-21(19-11-7-15-26-19)22(25)23-13-6-5-10-18-8-3-2-4-9-18/h2-4,7-9,11-12,14-16,23H,5-6,10,13H2,1H3
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InChIKey
UIBGSAYWUPWTLS-UHFFFAOYSA-N
Physicochemical Property
logP
5.80602
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
29.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 137637324
ChEMBL ID
CHEMBL4062465
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 = 750 nM
   TI
   LI
   LO
   TS