General Information of the Compound
Compound ID
CP0387071
Compound Name
4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]butanoic acid
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Structure
Formula
C22H26N2O4
Molecular Weight
382.46
Canonical SMILES
CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCCC(O)=O
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InChI
InChI=1S/C22H26N2O4/c1-22(2,3)16-12-10-15(11-13-16)20(27)24-18-8-5-4-7-17(18)21(28)23-14-6-9-19(25)26/h4-5,7-8,10-13H,6,9,14H2,1-3H3,(H,23,28)(H,24,27)(H,25,26)
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InChIKey
JDVAZPQQLBTSEA-UHFFFAOYSA-N
Physicochemical Property
logP
3.831
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
95.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
28

"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: 90656010
ChEMBL ID
CHEMBL3262947
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 = 2500 nM
   TI
   LI
   LO
   TS