General Information of the Compound
Compound ID
CP0383586
Compound Name
US9346798, 166
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Structure
Formula
C20H16N4O3S2
Molecular Weight
424.507
Canonical SMILES
O=S(=O)(Nc1nccs1)c1ccc2N(CCOc2c1)c1cccc2cccnc12
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InChI
InChI=1S/C20H16N4O3S2/c25-29(26,23-20-22-9-12-28-20)15-6-7-16-18(13-15)27-11-10-24(16)17-5-1-3-14-4-2-8-21-19(14)17/h1-9,12-13H,10-11H2,(H,22,23)
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InChIKey
FHZKYXNABGEJIH-UHFFFAOYSA-N
Physicochemical Property
logP
4.0226
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
84.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 89762610
ChEMBL ID
CHEMBL3974688
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 > 10000 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 = 683 nM
   TI
   LI
   LO
   TS
2
IC50 = 11100 nM
   TI
   LI
   LO
   TS