General Information of the Compound
Compound ID
CP0404722
Compound Name
3-(4-{[(4-phenylphenyl)methyl]amino}phenyl)propanoic acid
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Structure
Formula
C22H21NO2
Molecular Weight
331.415
Canonical SMILES
OC(=O)CCc1ccc(NCc2ccc(cc2)-c2ccccc2)cc1
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InChI
InChI=1S/C22H21NO2/c24-22(25)15-10-17-8-13-21(14-9-17)23-16-18-6-11-20(12-7-18)19-4-2-1-3-5-19/h1-9,11-14,23H,10,15-16H2,(H,24,25)
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InChIKey
DFSUQHIGGXWNAK-UHFFFAOYSA-N
Physicochemical Property
logP
4.9829
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 24825484
ChEMBL ID
CHEMBL234269
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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 218.78 nM
   TI
   LI
   LO
   TS
CL000094 1321N1 Homo sapiens (Human)  1
1
EC50 = 416.87 nM
   TI
   LI
   LO
   TS
Protein ID: PT04427, Free fatty acid receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 58884.37 nM
   TI
   LI
   LO
   TS