Molecular Details
DICL_CP_0381532
- 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0381532
PubChem CID
Molecular Formula
C16H13N7OS3 Molecular Weight
415.529 g/mol
Synonyms/Alias
[2-[(4-methyl-5-pyridin-4-yl-1;2;4-triazol-3-yl)sulfanyl]-N-(5-thiophen-2-yl-1;3;4-thiadiazol-2-yl)acetamide; SR-01000003698; SR-01000003698-1; 2-{[4-methyl-5-(4-pyridinyl)-4H-1;2;4-triazol-3-yl]sulfa...
InChI Key
QVGBHRHHPQAGGR-UHFFFAOYSA-N
InChI
InChI=1S/C16H13N7OS3/c1-23-13(10-4-6-17-7-5-10)19-22-16(23)26-9-12(24)18-15-21-20-14(27-15)11-3-2-8-...
IUPAC Name
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
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
40 43 0 0 0 0 0 0 0 0999 V2000
-4.0684 2.0618 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 0.9265 -0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 -0.378...
Experimental Data
Activity Data
Target Ion Channel
Aquaporin-3
Uniprot Accession Number
Function
Inactive
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
No effect
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Not mention
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
CHO-FlpIn cell
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
6
logP
3.1879
Complexity
106.8097
TPSA (Ų)
98.48
H-Bond Donors
1
H-Bond Acceptors
10
Ring Count
4