General Information of the Compound
Compound ID
CP0685177
Compound Name
3-{[6-(2-Methoxyphenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid Hydrochloride
    Show/Hide
Structure
Formula
C23H21ClN2O5
Molecular Weight
440.883
Canonical SMILES
COc1ccccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1.Cl
    Show/Hide
InChI
InChI=1S/C23H20N2O5.ClH/c1-25-19-13-17(30-21-9-4-3-8-20(21)28-2)10-11-18(19)24-22(25)14-29-16-7-5-6-15(12-16)23(26)27;/h3-13H,14H2,1-2H3,(H,26,27);1H
    Show/Hide
InChIKey
CIWQRHQWSOGVEF-UHFFFAOYSA-N
Physicochemical Property
logP
5.0732
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
82.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 145955315
ChEMBL ID
CHEMBL4169333
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
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 474 nM
   TI
   LI
   LO
   TS