Molecular Details
DICL_CP_0378749
- 6-amino-4-(5-chloro-3-methyl-1-(p-tolyl)-1H-pyrazol-4-yl)-3-propyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0378749
PubChem CID
N/A (Not available)
Molecular Formula
C21H23ClN6O Molecular Weight
410.909 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
CZIJEBZGRZJECA-UHFFFAOYSA-N
InChI
InChI=1S/C21H23ClN6O/c1-4-5-15-18-17(14(10-23)20(24)29-21(18)26-25-15)16-12(3)27-28(19(16)22)13-8-6-...
IUPAC Name
6-amino-4-(5-chloro-3-methyl-1-(p-tolyl)-1H-pyrazol-4-yl)-3-propyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
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
52 55 0 0 0 0 0 0 0 0999 V2000
-2.7959 -3.5435 -3.0393 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4890 -2.3298 -2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 -2.333...
Experimental Data
Activity Data
Target Ion Channel
Aquaporin-4
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 6600 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
29
Rotatable Bonds
4
logP
3.6518
Complexity
111.4571
TPSA (Ų)
101.25
H-Bond Donors
2
H-Bond Acceptors
7
Ring Count
4