General Information of the Compound
Compound ID
CP0516676
Compound Name
US9346798, 75
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Structure
Formula
C18H17N3O3S2
Molecular Weight
387.486
Canonical SMILES
Cc1cccc(c1)N1CCOc2cc(ccc12)S(=O)(=O)Nc1nccs1
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InChI
InChI=1S/C18H17N3O3S2/c1-13-3-2-4-14(11-13)21-8-9-24-17-12-15(5-6-16(17)21)26(22,23)20-18-19-7-10-25-18/h2-7,10-12H,8-9H2,1H3,(H,19,20)
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InChIKey
QMGBTMBWRBQIJM-UHFFFAOYSA-N
Physicochemical Property
logP
3.78282
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
71.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 71711695
ChEMBL ID
CHEMBL3911479
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 = 7370 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 = 182 nM
   TI
   LI
   LO
   TS
2
IC50 = 706 nM
   TI
   LI
   LO
   TS