General Information of the Compound
Compound ID
CP0263573
Compound Name
US9296741, 11
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Structure
Formula
C20H18N4O4S
Molecular Weight
410.455
Canonical SMILES
Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2cccnc2)c2cc[nH]c2c1=O
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InChI
InChI=1S/C20H18N4O4S/c1-24-12-17(15-7-9-22-19(15)20(24)25)16-10-13(23-29(2,26)27)5-6-18(16)28-14-4-3-8-21-11-14/h3-12,22-23H,1-2H3
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InChIKey
HEEOXLUVHGNZHB-UHFFFAOYSA-N
Physicochemical Property
logP
3.0924
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
106.08
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 71621544
ChEMBL ID
CHEMBL3942897
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 = 67 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 6.3 nM