General Information of the Compound
Compound ID
CP0443088
Compound Name
4-[4-[4-(2-cyclopentylacetyl)-3-hydroxy-2-methylphenoxy]butoxy]-3-fluorobenzoic acid
    Show/Hide
Structure
Formula
C25H29FO6
Molecular Weight
444.499
Canonical SMILES
Cc1c(O)c(ccc1OCCCCOc1ccc(cc1F)C(O)=O)C(=O)CC1CCCC1
    Show/Hide
InChI
InChI=1S/C25H29FO6/c1-16-22(11-9-19(24(16)28)21(27)14-17-6-2-3-7-17)31-12-4-5-13-32-23-10-8-18(25(29)30)15-20(23)26/h8-11,15,17,28H,2-7,12-14H2,1H3,(H,29,30)
    Show/Hide
InChIKey
AHUPDZVGRGKGHK-UHFFFAOYSA-N
Physicochemical Property
logP
5.53892
Rotatable Bonds
11
Heavy Atom Count
32
Polar Areas
93.06
Hydrogen Bond Donor Count
2
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 90643872
ChEMBL ID
CHEMBL3287694
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: PT01491, Metabotropic glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 639 nM
   TI
   LI
   LO
   TS
Protein ID: PT03263, Metabotropic glutamate receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS