General Information of the Compound
Compound ID
CP0144257
Compound Name
3-(3-(3-(ethylsulfonyl)phenoxy)phenyl)-2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine
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Structure
Formula
C23H19F3N2O3S
Molecular Weight
460.477
Canonical SMILES
CCS(=O)(=O)c1cccc(Oc2cccc(c2)-c2c(C)nc3c(cccn23)C(F)(F)F)c1
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InChI
InChI=1S/C23H19F3N2O3S/c1-3-32(29,30)19-10-5-9-18(14-19)31-17-8-4-7-16(13-17)21-15(2)27-22-20(23(24,25)26)11-6-12-28(21)22/h4-14H,3H2,1-2H3
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InChIKey
XBWKFFVZKTYRJE-UHFFFAOYSA-N
Physicochemical Property
logP
5.91442
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
60.67
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 44137367
SID: 85093117
ChEMBL ID
CHEMBL595937
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 = 680 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30 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 = 2280 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 561 nM