General Information of the Compound
Compound ID
CP0539300
Compound Name
4-[[(4-tert-butylbenzoyl)amino]methyl]-N-methylbenzamide
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Structure
Formula
C20H24N2O2
Molecular Weight
324.424
Canonical SMILES
CNC(=O)c1ccc(CNC(=O)c2ccc(cc2)C(C)(C)C)cc1
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InChI
InChI=1S/C20H24N2O2/c1-20(2,3)17-11-9-16(10-12-17)19(24)22-13-14-5-7-15(8-6-14)18(23)21-4/h5-12H,13H2,1-4H3,(H,21,23)(H,22,24)
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InChIKey
VFMLNPCULIIUGW-UHFFFAOYSA-N
Physicochemical Property
logP
3.2737
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
58.2
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: 84422330
ChEMBL ID
CHEMBL4072936
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 = 340 nM
   TI
   LI
   LO
   TS