General Information of the Compound
Compound ID
CP0466852
Compound Name
2-(4-{[(3-phenoxyphenyl)methyl]amino}phenyl)acetic acid
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Structure
Formula
C21H19NO3
Molecular Weight
333.387
Canonical SMILES
OC(=O)Cc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
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InChI
InChI=1S/C21H19NO3/c23-21(24)14-16-9-11-18(12-10-16)22-15-17-5-4-8-20(13-17)25-19-6-2-1-3-7-19/h1-13,22H,14-15H2,(H,23,24)
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InChIKey
MVNNDFVLSLOTLG-UHFFFAOYSA-N
Physicochemical Property
logP
4.7181
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
58.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 24825483
ChEMBL ID
CHEMBL206972
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 < 10000 nM
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   LI
   LO
   TS