Molecular Details
DICL_CP_0374645
- 2-[[4-ethyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0374645
PubChem CID
Molecular Formula
C17H20N6O2S2 Molecular Weight
404.521 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
PGUGGOGSGPXDNS-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N6O2S2/c1-3-23-13(9-10-25-2)19-22-17(23)26-11-14(24)18-16-21-20-15(27-16)12-7-5-4-6-8...
IUPAC Name
2-[[4-ethyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-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
27 29 0 0 0 0 0 0 0 0999 V2000
-6.2809 2.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9201 2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 0...
Experimental Data
Activity Data
Target Ion Channel
Aquaporin-9
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 249 nM
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
Calcein Quenching Fluostar Assay
Test Species
Not specified
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
US10730865
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
9
logP
2.7362
Complexity
105.9747
TPSA (Ų)
94.82
H-Bond Donors
1
H-Bond Acceptors
9
Ring Count
3