General Information of the Compound
Compound ID
CP0406064
Compound Name
3-[4-(benzylamino)phenyl]propanoic acid
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Structure
Formula
C16H17NO2
Molecular Weight
255.317
Canonical SMILES
OC(=O)CCc1ccc(NCc2ccccc2)cc1
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InChI
InChI=1S/C16H17NO2/c18-16(19)11-8-13-6-9-15(10-7-13)17-12-14-4-2-1-3-5-14/h1-7,9-10,17H,8,11-12H2,(H,18,19)
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InChIKey
VKBHMJRMZCSLNV-UHFFFAOYSA-N
Physicochemical Property
logP
3.3159
Rotatable Bonds
6
Heavy Atom Count
19
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
19

"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: 23346507
ChEMBL ID
CHEMBL234834
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
CL000094 1321N1 Homo sapiens (Human)  1
1
EC50 = 758.58 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1148.15 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 = 57543.99 nM
   TI
   LI
   LO
   TS