Molecular Details
DICL_CP_0366735
- 2-[(4,5-diethyl-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_0366735
PubChem CID
Molecular Formula
C16H18N6O2S2 Molecular Weight
390.494 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
SVDBKDXAAHZLJZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N6O2S2/c1-3-12-18-21-16(22(12)4-2)25-9-13(24)17-15-20-19-14(26-15)10-5-7-11(23)8-6-10...
IUPAC Name
2-[(4,5-diethyl-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
26 28 0 0 0 0 0 0 0 0999 V2000
-9.2476 0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7076 -0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2256 -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
26
Rotatable Bonds
7
logP
2.8153
Complexity
101.4375
TPSA (Ų)
105.82
H-Bond Donors
2
H-Bond Acceptors
9
Ring Count
3