Molecular Details
DICL_CP_0366736
- 2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0366736
PubChem CID
Molecular Formula
C16H18N6O2S2 Molecular Weight
390.494 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
LRFRGLCJSXXYSW-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N6O2S2/c1-4-12-18-21-16(22(12)2)25-9-13(23)17-15-20-19-14(26-15)10-5-7-11(24-3)8-6-10...
IUPAC Name
2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methoxyphenyl)-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
26 28 0 0 0 0 0 0 0 0999 V2000
-9.8601 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3125 -0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8293 -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: 101 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
26
Rotatable Bonds
7
logP
2.6354
Complexity
101.6317
TPSA (Ų)
94.82
H-Bond Donors
1
H-Bond Acceptors
9
Ring Count
3