General Information of the Compound
Compound ID
CP0414665
Compound Name
2-[(4-tert-butylbenzoyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
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Structure
Formula
C26H28N2O4
Molecular Weight
432.52
Canonical SMILES
COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)C(C)(C)C)cc1OC
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InChI
InChI=1S/C26H28N2O4/c1-26(2,3)18-12-10-17(11-13-18)24(29)28-21-9-7-6-8-20(21)25(30)27-19-14-15-22(31-4)23(16-19)32-5/h6-16H,1-5H3,(H,27,30)(H,28,29)
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InChIKey
MNJICHWCAANLGD-UHFFFAOYSA-N
Physicochemical Property
logP
5.5059
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
76.66
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 118714622
ChEMBL ID
CHEMBL3335651
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 = 71 nM
   TI
   LI
   LO
   TS