General Information of the Compound
Compound ID
CP0564015
Compound Name
2-[4-[[3-[4-(cyclopropylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]sulfonylacetic acid
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Structure
Formula
C27H28O6S
Molecular Weight
480.582
Canonical SMILES
Cc1cc(OCC2CC2)cc(C)c1-c1cccc(COc2ccc(cc2)S(=O)(=O)CC(O)=O)c1
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InChI
InChI=1S/C27H28O6S/c1-18-12-24(33-15-20-6-7-20)13-19(2)27(18)22-5-3-4-21(14-22)16-32-23-8-10-25(11-9-23)34(30,31)17-26(28)29/h3-5,8-14,20H,6-7,15-17H2,1-2H3,(H,28,29)
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InChIKey
BHEDHMJAJBLHDH-UHFFFAOYSA-N
Physicochemical Property
logP
5.19654
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
89.9
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 145975484
ChEMBL ID
CHEMBL4208237
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: PT02793, Free fatty acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 79.43 nM
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