General Information of the Compound
Compound ID
CP0111046
Compound Name
2-[4-[[1-[(2,4-dichlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-methylphenoxy]acetic acid
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Structure
Formula
C26H24Cl2N2O4
Molecular Weight
499.394
Canonical SMILES
Cc1cc(CN2CCc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(O)=O
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InChI
InChI=1S/C26H24Cl2N2O4/c1-16-12-17(6-9-23(16)34-15-24(31)32)14-30-11-10-18-4-2-3-5-20(18)25(30)26(33)29-22-8-7-19(27)13-21(22)28/h2-9,12-13,25H,10-11,14-15H2,1H3,(H,29,33)(H,31,32)
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InChIKey
KRPUFNAIBFHUHU-UHFFFAOYSA-N
Physicochemical Property
logP
5.50332
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
78.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 53323370
ChEMBL ID
CHEMBL1643199
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: PT00910, Peroxisome proliferator-activated receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 6300 nM
   TI
   LI
   LO
   TS
Protein ID: PT00909, Peroxisome proliferator-activated receptor delta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 10 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 70 nM
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 2700 nM
   TI
   LI
   LO
   TS