General Information of the Compound
Compound ID
CP0235782
Compound Name
6-chloro-2-(4-chloropyridin-2-yl)-N-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C20H16Cl2N4O
Molecular Weight
399.281
Canonical SMILES
COc1ccc(CNc2c(nc3ccc(Cl)cn23)-c2cc(Cl)ccn2)cc1
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InChI
InChI=1S/C20H16Cl2N4O/c1-27-16-5-2-13(3-6-16)11-24-20-19(17-10-14(21)8-9-23-17)25-18-7-4-15(22)12-26(18)20/h2-10,12,24H,11H2,1H3
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InChIKey
IXOMNSUDKDUKFB-UHFFFAOYSA-N
Physicochemical Property
logP
5.3238
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
51.45
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 137650941
ChEMBL ID
CHEMBL4077016
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 = 0.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 37 nM