General Information of the Compound
Compound ID
CP0477220
Compound Name
N-[3-(4-ethoxy-1-methyl-6-oxopyridin-3-yl)-4-phenoxyphenyl]ethanesulfonamide
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Structure
Formula
C22H24N2O5S
Molecular Weight
428.51
Canonical SMILES
CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccccc1
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InChI
InChI=1S/C22H24N2O5S/c1-4-28-21-14-22(25)24(3)15-19(21)18-13-16(23-30(26,27)5-2)11-12-20(18)29-17-9-7-6-8-10-17/h6-15,23H,4-5H2,1-3H3
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InChIKey
ZMFNSXJIWLJITC-UHFFFAOYSA-N
Physicochemical Property
logP
4.0049
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
86.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 137648962
ChEMBL ID
CHEMBL4078875
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: PT01462, Bromodomain-containing protein 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000095 NCI-H1299 Homo sapiens (Human)  1
1
EC50 = 39 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000183 MX-1 Homo sapiens (Human)  1
1
EC50 = 4.7 nM
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