General Information of the Compound
Compound ID
CP0268792
Compound Name
3-[3-(3-methylsulfonylphenoxy)phenyl]-2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine
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Structure
Formula
C27H19F3N2O3S
Molecular Weight
508.521
Canonical SMILES
CS(=O)(=O)c1cccc(Oc2cccc(c2)-c2c(nc3c(cccn23)C(F)(F)F)-c2ccccc2)c1
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InChI
InChI=1S/C27H19F3N2O3S/c1-36(33,34)22-13-6-12-21(17-22)35-20-11-5-10-19(16-20)25-24(18-8-3-2-4-9-18)31-26-23(27(28,29)30)14-7-15-32(25)26/h2-17H,1H3
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InChIKey
GUEIWDLJEBMFMQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.8829
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
60.67
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 44136969
SID: 85092730
ChEMBL ID
CHEMBL611734
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: PT01555, Oxysterols receptor LXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000148 Huh-7 Homo sapiens (Human)  1
1
EC50 = 570 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 7.2 nM
Protein ID: PT01887, Oxysterols receptor LXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000148 Huh-7 Homo sapiens (Human)  1
1
EC50 = 1110 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 91 nM