Molecular Details
DICL_CP_0409614
- 4-[(3S4R)-1-(24-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluorobenzonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0409614
PubChem CID
Molecular Formula
C18H15Cl2FN2O5S Molecular Weight
461.298 g/mol
Synonyms/Alias
[CHEMBL4164465; SCHEMBL21144244; BDBM50450500]
InChI Key
VEKPUFJACSQBMV-ZWKOTPCHSA-N
InChI
InChI=1S/C18H15Cl2FN2O5S/c19-12-2-4-16(14(20)5-12)29(26,27)23-8-17(18(25,9-23)10-24)28-13-3-1-11(7-2...
IUPAC Name
4-[(3S4R)-1-(24-dichlorophenyl)sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-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
44 46 0 0 0 0 0 0 0 0999 V2000
-0.4481 -1.1349 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 -0.3084 -1.0021 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5938 0.559...
Experimental Data
Activity Data
Target Ion Channel
Short transient receptor potential channel 4
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: >10000 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 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
BHK/AC9 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
29
Rotatable Bonds
5
logP
2.1795
Complexity
102.7874
TPSA (Ų)
110.86
H-Bond Donors
2
H-Bond Acceptors
6
Ring Count
3