General Information of the Compound
Compound ID
CP0494506
Compound Name
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-(oxetan-3-yloxy)-6-oxopyridin-3-yl]phenyl]ethanesulfonamide
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Structure
Formula
C23H22F2N2O6S
Molecular Weight
492.5
Canonical SMILES
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)cc1OC1COC1
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InChI
InChI=1S/C23H22F2N2O6S/c1-3-34(29,30)26-15-5-7-20(33-21-6-4-14(24)8-19(21)25)17(9-15)18-11-27(2)23(28)10-22(18)32-16-12-31-13-16/h4-11,16,26H,3,12-13H2,1-2H3
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InChIKey
HBECBPPEGSCURU-UHFFFAOYSA-N
Physicochemical Property
logP
3.662
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
95.86
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 90020090
ChEMBL ID
CHEMBL4083186
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 = 48 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 = 25 nM
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