General Information of the Compound
Compound ID
CP0485974
Compound Name
N-[4-(3-acetamidophenoxy)-3-sulfamoylphenyl]-2-(2-chlorophenyl)acetamide
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Structure
Formula
C22H20ClN3O5S
Molecular Weight
473.938
Canonical SMILES
CC(=O)Nc1cccc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)c1
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InChI
InChI=1S/C22H20ClN3O5S/c1-14(27)25-16-6-4-7-18(12-16)31-20-10-9-17(13-21(20)32(24,29)30)26-22(28)11-15-5-2-3-8-19(15)23/h2-10,12-13H,11H2,1H3,(H,25,27)(H,26,28)(H2,24,29,30)
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InChIKey
VOYFBFFROGTVIT-UHFFFAOYSA-N
Physicochemical Property
logP
3.9193
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
127.59
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 124125322
ChEMBL ID
CHEMBL4579675
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: PT02908, P2X purinoceptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 93 nM
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