General Information of the Compound
Compound ID
CP0560948
Compound Name
US9012443, 342
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Structure
Formula
C26H17FN4O4S
Molecular Weight
500.511
Canonical SMILES
COc1cc(-c2cccc(F)c2)c(cc1-c1nccc2cc(ccc12)S(=O)(=O)Nc1ccon1)C#N
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InChI
InChI=1S/C26H17FN4O4S/c1-34-24-14-22(16-3-2-4-19(27)11-16)18(15-28)13-23(24)26-21-6-5-20(12-17(21)7-9-29-26)36(32,33)31-25-8-10-35-30-25/h2-14H,1H3,(H,30,31)
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InChIKey
XJSCBKAFQWLUMQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.37698
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
118.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 86687614
ChEMBL ID
CHEMBL3687615
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: PT01105, Sodium channel protein type 5 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 122 nM
   TI
   LI
   LO
   TS