General Information of the Compound
Compound ID
CP0491614
Compound Name
US9346798, 168
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Structure
Formula
C21H23N3O3S2
Molecular Weight
429.567
Canonical SMILES
CC(C)c1ccc(C)cc1N1CCOc2cc(ccc12)S(=O)(=O)Nc1nccs1
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InChI
InChI=1S/C21H23N3O3S2/c1-14(2)17-6-4-15(3)12-19(17)24-9-10-27-20-13-16(5-7-18(20)24)29(25,26)23-21-22-8-11-28-21/h4-8,11-14H,9-10H2,1-3H3,(H,22,23)
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InChIKey
BWIJRPIRWUTHTB-UHFFFAOYSA-N
Physicochemical Property
logP
4.90622
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
71.53
Hydrogen Bond Donor Count
1
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: 89761952
ChEMBL ID
CHEMBL3913628
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 = 643 nM
   TI
   LI
   LO
   TS
2
IC50 = 3250 nM
   TI
   LI
   LO
   TS