General Information of the Compound
Compound ID
CP0404514
Compound Name
N-[4-(2,4-difluorophenoxy)-3-(4-methoxy-1-methyl-6-oxopyridin-3-yl)phenyl]ethanesulfonamide
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Structure
Formula
C21H20F2N2O5S
Molecular Weight
450.463
Canonical SMILES
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)cc1OC
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InChI
InChI=1S/C21H20F2N2O5S/c1-4-31(27,28)24-14-6-8-18(30-19-7-5-13(22)9-17(19)23)15(10-14)16-12-25(2)21(26)11-20(16)29-3/h5-12,24H,4H2,1-3H3
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InChIKey
VQLUIPPOGYKKSA-UHFFFAOYSA-N
Physicochemical Property
logP
3.893
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
86.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 72550116
ChEMBL ID
CHEMBL4099335
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 = 56 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 = 47 nM
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