General Information of the Compound
Compound ID
CP0567269
Compound Name
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-(2-morpholin-4-ylethoxy)-6-oxopyridin-3-yl]phenyl]ethanesulfonamide
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Structure
Formula
C26H29F2N3O6S
Molecular Weight
549.596
Canonical SMILES
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)-c1cn(C)c(=O)cc1OCCN1CCOCC1
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InChI
InChI=1S/C26H29F2N3O6S/c1-3-38(33,34)29-19-5-7-23(37-24-6-4-18(27)14-22(24)28)20(15-19)21-17-30(2)26(32)16-25(21)36-13-10-31-8-11-35-12-9-31/h4-7,14-17,29H,3,8-13H2,1-2H3
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InChIKey
WDHABTCHPGDZKV-UHFFFAOYSA-N
Physicochemical Property
logP
3.5954
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
99.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
38

"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: 90017113
ChEMBL ID
CHEMBL4072714
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 = 2200 nM
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