General Information of the Compound
Compound ID
CP0257097
Compound Name
2-[2-[2-(3,4-dimethoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
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Structure
Formula
C24H21NO4
Molecular Weight
387.435
Canonical SMILES
COc1ccc(CCc2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
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InChI
InChI=1S/C24H21NO4/c1-28-21-14-12-16(15-22(21)29-2)11-13-17-7-3-6-10-20(17)25-23(26)18-8-4-5-9-19(18)24(25)27/h3-10,12,14-15H,11,13H2,1-2H3
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InChIKey
GPIKIQYFADSPRZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.2896
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
55.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 45481848
ChEMBL ID
CHEMBL574787
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
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 7400 nM
   TI
   LI
   LO
   TS
2
IC50 = 23000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01887, Oxysterols receptor LXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS