General Information of the Compound
Compound ID
CP0419732
Compound Name
2-[(4-tert-butylbenzoyl)amino]-N-(3-carbamoylphenyl)benzamide
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Structure
Formula
C25H25N3O3
Molecular Weight
415.493
Canonical SMILES
CC(C)(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(c1)C(N)=O
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InChI
InChI=1S/C25H25N3O3/c1-25(2,3)18-13-11-16(12-14-18)23(30)28-21-10-5-4-9-20(21)24(31)27-19-8-6-7-17(15-19)22(26)29/h4-15H,1-3H3,(H2,26,29)(H,27,31)(H,28,30)
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InChIKey
VEFONVHVJDDMMN-UHFFFAOYSA-N
Physicochemical Property
logP
4.5876
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
101.29
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 118714621
ChEMBL ID
CHEMBL3335650
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)  2
1
EC50 = 70 nM
   TI
   LI
   LO
   TS
2
EC50 = 74 nM
   TI
   LI
   LO
   TS