Molecular Details
DICL_CP_0309252
- 2-chloro-4-sulfanylbenzonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309252
PubChem CID
Molecular Formula
C7H4ClNS Molecular Weight
169.636 g/mol
Synonyms/Alias
[2-chloro-4-mercaptobenzonitrile; 110888-20-5; 2-chloro-4-sulfanylbenzonitrile; Benzonitrile; 2-chloro-4-mercapto-; HT4S9UAM27; SCHEMBL3754917; BDBM539870; 2-chloro-4- mercapto- benzonitrile; AKOS0122...
InChI Key
YPFZXRIMRNJRBE-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNS/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H
IUPAC Name
2-chloro-4-sulfanylbenzonitrile
CAS Number
1418095-02-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
10 10 0 0 0 0 0 0 0 0999 V2000
1.4634 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 -1.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8779 -0...
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
10
Rotatable Bonds
0
logP
2.5004
Complexity
43.419
TPSA (Ų)
23.79
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
1