Molecular Details
DICL_CP_0373369
- 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0373369
PubChem CID
Molecular Formula
C17H18N6O2S2 Molecular Weight
402.505 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
CBNMTESHPFMBOP-UHFFFAOYSA-N
InChI
InChI=1S/C17H18N6O2S2/c1-2-23-14(10-3-4-10)19-22-17(23)26-9-13(25)18-16-21-20-15(27-16)11-5-7-12(24)...
IUPAC Name
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-hydroxyphenyl)-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 30 0 0 0 0 0 0 0 0999 V2000
-4.9249 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1134 -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: 81 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
7
logP
3.1303
Complexity
104.0345
TPSA (Ų)
105.82
H-Bond Donors
2
H-Bond Acceptors
9
Ring Count
4