General Information of the Compound
Compound ID
CP0509625
Compound Name
N-[4-(2,4-difluorophenoxy)-3-[4-(2-hydroxy-2-methylpropoxy)-1-methyl-6-oxopyridin-3-yl]phenyl]ethanesulfonamide
    Show/Hide
Structure
Formula
C24H26F2N2O6S
Molecular Weight
508.543
Canonical SMILES
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)cc1OCC(C)(C)O
    Show/Hide
InChI
InChI=1S/C24H26F2N2O6S/c1-5-35(31,32)27-16-7-9-20(34-21-8-6-15(25)10-19(21)26)17(11-16)18-13-28(4)23(29)12-22(18)33-14-24(2,3)30/h6-13,27,30H,5,14H2,1-4H3
    Show/Hide
InChIKey
GFXRLPSLUXFFQT-UHFFFAOYSA-N
Physicochemical Property
logP
4.0341
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
106.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
35

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 90019789
ChEMBL ID
CHEMBL4101187
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 = 1100 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000183 MX-1 Homo sapiens (Human)  1
1
EC50 = 710 nM
   TI
   LI
   LO
   TS