General Information of the Compound
Compound ID
CP0429350
Compound Name
2-[4-(naphthalene-2-carbonylamino)phenyl]acetic acid
    Show/Hide
Structure
Formula
C19H15NO3
Molecular Weight
305.333
Canonical SMILES
OC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
    Show/Hide
InChI
InChI=1S/C19H15NO3/c21-18(22)11-13-5-9-17(10-6-13)20-19(23)16-8-7-14-3-1-2-4-15(14)12-16/h1-10,12H,11H2,(H,20,23)(H,21,22)
    Show/Hide
InChIKey
JAXLYFMPMURDJD-UHFFFAOYSA-N
Physicochemical Property
logP
3.7192
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
66.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 25767966
ChEMBL ID
CHEMBL4248237
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 680 nM
   TI
   LI
   LO
   TS