General Information of the Compound
Compound ID
CP0550479
Compound Name
US9012443, 421
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Structure
Formula
C21H13F3N4O3S2
Molecular Weight
490.488
Canonical SMILES
COc1cc(ccc1-c1nccc2cc(ccc12)S(=O)(=O)Nc1nc(cs1)C#N)C(F)(F)F
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InChI
InChI=1S/C21H13F3N4O3S2/c1-31-18-9-13(21(22,23)24)2-4-17(18)19-16-5-3-15(8-12(16)6-7-26-19)33(29,30)28-20-27-14(10-25)11-32-20/h2-9,11H,1H3,(H,27,28)
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InChIKey
SYHVOZJLIJWRDL-UHFFFAOYSA-N
Physicochemical Property
logP
5.05818
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
104.97
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 89614495
ChEMBL ID
CHEMBL3687672
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 = 786 nM
   TI
   LI
   LO
   TS