Molecular Details
DICL_CP_0386750
- 4-(((4S)-4-(aminomethyl)-1-((5-chloropyridin-2-yl)dimethylene-l6-sulfaneyl)-4-hydroxypyrrolidin-3-yl)oxy)-2-fluorobenzonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0386750
PubChem CID
N/A (Not available)
Molecular Formula
C19H20ClFN4O2S Molecular Weight
422.913 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
KGATYGCKBYWBNR-NNBQYGFHSA-N
InChI
InChI=1S/C19H20ClFN4O2S/c1-28(2,18-6-4-14(20)9-24-18)25-10-17(19(26,11-23)12-25)27-15-5-3-13(8-22)16...
IUPAC Name
4-(((4S)-4-(aminomethyl)-1-((5-chloropyridin-2-yl)dimethylene-l6-sulfaneyl)-4-hydroxypyrrolidin-3-yl)oxy)-2-fluorobenzonitrile
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
48 50 0 0 0 0 0 0 0 0999 V2000
6.3583 3.3931 1.8095 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3328 2.8841 1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 2.250...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily V member 4
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 2.97 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
−60 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Chinese hamster ovary (CHO) cells
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
bind to the voltage-sensing-like domain (VSLD) Y591A and I744A
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
28
Rotatable Bonds
5
logP
2.1413
Complexity
110.4542
TPSA (Ų)
95.4
H-Bond Donors
2
H-Bond Acceptors
6
Ring Count
3