General Information of the Compound
Compound ID
CP0689324
Compound Name
2-((4-methoxyphenoxy)carbonyl)acetic acid
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Structure
Formula
C29H29ClN2O7
Molecular Weight
553.011
Canonical SMILES
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.Cl
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InChI
InChI=1S/C29H28N2O7.ClH/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25;/h3-15H,16-19H2,1-2H3,(H,32,33);1H
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InChIKey
VNRMGWLEPYHHBK-UHFFFAOYSA-N
Physicochemical Property
logP
5.78752
Rotatable Bonds
11
Heavy Atom Count
39
Polar Areas
111.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 45263732
ChEMBL ID
CHEMBL557580
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 = 35 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 188 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
IC50 = 1410 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 247 nM