General Information of the Compound
Compound ID
CP0483036
Compound Name
US9346798, 14
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Structure
Formula
C22H23ClF3N5O3S
Molecular Weight
529.972
Canonical SMILES
CN(C)CCn1ccc(NS(=O)(=O)c2ccc3N(CCOc3c2)c2ccc(cc2Cl)C(F)(F)F)n1
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InChI
InChI=1S/C22H23ClF3N5O3S/c1-29(2)9-10-30-8-7-21(27-30)28-35(32,33)16-4-6-19-20(14-16)34-12-11-31(19)18-5-3-15(13-17(18)23)22(24,25)26/h3-8,13-14H,9-12H2,1-2H3,(H,27,28)
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InChIKey
JJLSSXDRZXKYRS-UHFFFAOYSA-N
Physicochemical Property
logP
4.4482
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
79.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 89761731
ChEMBL ID
CHEMBL3895680
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 = 8250 nM
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   LI
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   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 = 9310 nM
   TI
   LI
   LO
   TS