Molecular Details
DICL_CP_0377700
- 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0377700
PubChem CID
Molecular Formula
C18H10F3NO3S2 Molecular Weight
409.41 g/mol
Synonyms/Alias
[CFTRinh-172; CFTR(inh)-172; 4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1;3-thiazolidin-5-ylidene]methyl]benzoic acid; 3-((3-trifluoromethyl)phenyl)-5-((3-carboxyphenyl)methylene)-2-thiox...
InChI Key
JIMHYXZZCWVCMI-UHFFFAOYSA-N
InChI
InChI=1S/C18H10F3NO3S2/c19-18(20,21)12-2-1-3-13(9-12)22-15(23)14(27-17(22)26)8-10-4-6-11(7-5-10)16(2...
IUPAC Name
4-[[4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CAS Number
307510-92-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
37 39 0 0 0 0 0 0 0 0999 V2000
5.0037 -1.7242 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9010 -1.0533 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4442 -0.058...
Experimental Data
Activity Data
Target Ion Channel
Volume-regulated anion channel (VRAC)
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: 12000 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
−60 to 100 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
3
logP
4.8094
Complexity
100.4973
TPSA (Ų)
57.61
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
3