Molecular Details
DICL_CP_0394381
- 2,3-difluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0394381
PubChem CID
Molecular Formula
C19H19F2N5O3S Molecular Weight
435.456 g/mol
Synonyms/Alias
['CHEMBL4648771'; 'SCHEMBL15465757'; 'WMJRYBDMGFCCAB-OCCSQVGLSA-N'; 'BDBM258128'; 'US9493448; 30'; '2;3-Difluoro-4-{[(1S*;2R*)-2-(1-methyl-1H-pyr...
InChI Key
WMJRYBDMGFCCAB-OCCSQVGLSA-N
InChI
InChI=1S/C19H19F2N5O3S/c1-26-13(7-10-24-26)12-3-2-4-14(12)29-15-5-6-16(19(21)18(15)20)30(27,28)25-17...
IUPAC Name
2,3-difluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
49 52 0 0 0 0 0 0 0 0999 V2000
-3.9104 -2.1154 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9858 -1.1451 -1.1881 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7524 0.191...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 5 subunit alpha/beta-1/beta-2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 84000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.3
Holding Potential
−80 to 20 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Homo sapiens embryo kidney 293 (HEK293) cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
30
Rotatable Bonds
6
logP
3.0042
Complexity
103.4145
TPSA (Ų)
99
H-Bond Donors
1
H-Bond Acceptors
7
Ring Count
4