General Information of the Compound
Compound ID
CP0515514
Compound Name
US9346798, 202
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Structure
Formula
C21H20N4O3S2
Molecular Weight
440.55
Canonical SMILES
CC(C)c1ccc(N2CCOc3cc(ccc23)S(=O)(=O)Nc2nccs2)c(c1)C#N
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InChI
InChI=1S/C21H20N4O3S2/c1-14(2)15-3-5-18(16(11-15)13-22)25-8-9-28-20-12-17(4-6-19(20)25)30(26,27)24-21-23-7-10-29-21/h3-7,10-12,14H,8-9H2,1-2H3,(H,23,24)
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InChIKey
LEZRONYAEVJQQI-UHFFFAOYSA-N
Physicochemical Property
logP
4.46948
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
95.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
30

"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: 89761590
ChEMBL ID
CHEMBL3941069
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 = 686 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)  2
1
IC50 = 93.5 nM
   TI
   LI
   LO
   TS
2
IC50 = 428 nM
   TI
   LI
   LO
   TS