General Information of the Compound
Compound ID
CP0500157
Compound Name
N-[[2-chloro-4-(methanesulfonamido)phenyl]methyl]-4-ethoxybenzamide
    Show/Hide
Structure
Formula
C17H19ClN2O4S
Molecular Weight
382.869
Canonical SMILES
CCOc1ccc(cc1)C(=O)NCc1ccc(NS(C)(=O)=O)cc1Cl
    Show/Hide
InChI
InChI=1S/C17H19ClN2O4S/c1-3-24-15-8-5-12(6-9-15)17(21)19-11-13-4-7-14(10-16(13)18)20-25(2,22)23/h4-10,20H,3,11H2,1-2H3,(H,19,21)
    Show/Hide
InChIKey
OAEVSFGKJBMVRJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.0402
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
84.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 166626211
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 = 2200 nM
   TI
   LI
   LO
   TS