Molecular Details
DICL_CP_0358373
- 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0358373
PubChem CID
Molecular Formula
C15H17N7OS2 Molecular Weight
375.483 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
OODMANOWQGOPLA-UHFFFAOYSA-N
InChI
InChI=1S/C15H17N7OS2/c1-3-11-18-21-15(22(11)4-2)24-9-12(23)17-14-20-19-13(25-14)10-7-5-6-8-16-10/h5-...
IUPAC Name
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-pyridin-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
25 27 0 0 0 0 0 0 0 0999 V2000
-8.8401 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3126 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8328 -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: 224 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
25
Rotatable Bonds
7
logP
2.5047
Complexity
97.5677
TPSA (Ų)
98.48
H-Bond Donors
1
H-Bond Acceptors
9
Ring Count
3