General Information of the Compound
Compound ID
CP0396571
Compound Name
4-[4-[(4-tert-butylbenzoyl)amino]phenyl]butanoic acid
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Structure
Formula
C21H25NO3
Molecular Weight
339.435
Canonical SMILES
CC(C)(C)c1ccc(cc1)C(=O)Nc1ccc(CCCC(O)=O)cc1
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InChI
InChI=1S/C21H25NO3/c1-21(2,3)17-11-9-16(10-12-17)20(25)22-18-13-7-15(8-14-18)5-4-6-19(23)24/h7-14H,4-6H2,1-3H3,(H,22,25)(H,23,24)
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InChIKey
VINNEMCCQXFBTN-UHFFFAOYSA-N
Physicochemical Property
logP
4.6437
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
66.4
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: 145982794
ChEMBL ID
CHEMBL4243351
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 = 700 nM
   TI
   LI
   LO
   TS