Molecular Details
DICL_CP_0371636
- N-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0371636
PubChem CID
Molecular Formula
C17H17N7OS2 Molecular Weight
399.505 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
VMKILHYTGBFNHJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N7OS2/c1-3-13-20-23-17(24(13)4-2)26-10-14(25)19-16-22-21-15(27-16)12-7-5-11(9-18)6-8-...
IUPAC Name
N-[5-(4-cyanophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]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
-9.6807 0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1269 -0.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6427 -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: 43 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
2.9814
Complexity
104.4877
TPSA (Ų)
109.38
H-Bond Donors
1
H-Bond Acceptors
9
Ring Count
3