General Information of the Compound
Compound ID
CP0392558
Compound Name
2-[4-[(2-naphthalen-2-ylacetyl)amino]phenyl]acetic acid
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Structure
Formula
C20H17NO3
Molecular Weight
319.36
Canonical SMILES
OC(=O)Cc1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1
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InChI
InChI=1S/C20H17NO3/c22-19(21-18-9-6-14(7-10-18)13-20(23)24)12-15-5-8-16-3-1-2-4-17(16)11-15/h1-11H,12-13H2,(H,21,22)(H,23,24)
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InChIKey
MKFXLHKRIBRYDY-UHFFFAOYSA-N
Physicochemical Property
logP
3.6481
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
66.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
24

"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: 6461297
ChEMBL ID
CHEMBL1537020
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 = 27000 nM
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