General Information of the Compound
Compound ID
CP0546184
Compound Name
N-[[2-chloro-4-(methanesulfonamido)phenyl]methyl]-4-morpholin-4-ylbenzamide
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Structure
Formula
C19H22ClN3O4S
Molecular Weight
423.922
Canonical SMILES
CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(cc2)N2CCOCC2)c(Cl)c1
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InChI
InChI=1S/C19H22ClN3O4S/c1-28(25,26)22-16-5-2-15(18(20)12-16)13-21-19(24)14-3-6-17(7-4-14)23-8-10-27-11-9-23/h2-7,12,22H,8-11,13H2,1H3,(H,21,24)
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InChIKey
YSTFHZSOPOSMKX-UHFFFAOYSA-N
Physicochemical Property
logP
2.4781
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
87.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 166635431
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 = 4400 nM
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