General Information of the Compound
Compound ID
CP0454799
Compound Name
2-[4-[[(4-tert-butylbenzoyl)amino]methyl]phenoxy]acetic acid
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Structure
Formula
C20H23NO4
Molecular Weight
341.407
Canonical SMILES
CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(OCC(O)=O)cc1
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InChI
InChI=1S/C20H23NO4/c1-20(2,3)16-8-6-15(7-9-16)19(24)21-12-14-4-10-17(11-5-14)25-13-18(22)23/h4-11H,12-13H2,1-3H3,(H,21,24)(H,22,23)
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InChIKey
FQEJUDVAQJIYGZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3775
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
75.63
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: 137653251
ChEMBL ID
CHEMBL4093296
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
EC50 = 730 nM
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