Molecular Details
DICL_CP_0309319
- 2,5-difluoro-4-sulfanylbenzonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309319
PubChem CID
Molecular Formula
C7H3F2NS Molecular Weight
171.171 g/mol
Synonyms/Alias
[SCHEMBL20003537; BDBM539869; 2,5-difluoro- 4-mercapto- benzonitrile; US11260049; Ex. 7]
InChI Key
JQYGFPPOEQZKCM-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F2NS/c8-5-2-7(11)6(9)1-4(5)3-10/h1-2,11H
IUPAC Name
2,5-difluoro-4-sulfanylbenzonitrile
CAS Number
25579-67-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
11 11 0 0 0 0 0 0 0 0999 V2000
0.0026 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6617 1...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily V member 4
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 55 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Fluorescence assay
Test Species
BHK/AC9 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
DOI
N/A (Not available)
URL
N/A (Not available)
PMID
N/A (Not available)
Patent
US11260049
Computed Properties
Heavy Atom Count
11
Rotatable Bonds
0
logP
2.1252
Complexity
38.325
TPSA (Ų)
23.79
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
1