Molecular Details
DICL_CP_0398228
- 3-(butylamino)-4-phenoxy-N-pyridin-4-yl-5-sulfamoylbenzamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0398228
PubChem CID
Molecular Formula
C22H24N4O4S Molecular Weight
440.525 g/mol
Synonyms/Alias
[AqB013; 1021869-51-1; CHEMBL5280895; AqB03; SCHEMBL12508360; EX-A2667; BDBM50607938; DB-424044; 3-(Aminosulfonyl)-5-(butylamino)-4-phenoxy-N-4-pyridinylbenzamide]
InChI Key
RCIZFBNMFJHPFE-UHFFFAOYSA-N
InChI
InChI=1S/C22H24N4O4S/c1-2-3-11-25-19-14-16(22(27)26-17-9-12-24-13-10-17)15-20(31(23,28)29)21(19)30-1...
IUPAC Name
3-(butylamino)-4-phenoxy-N-pyridin-4-yl-5-sulfamoylbenzamide
CAS Number
1021869-51-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
55 57 0 0 0 0 0 0 0 0999 V2000
-3.4279 -4.1777 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4392 -3.0746 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2378 -3.201...
Experimental Data
Activity Data
Target Ion Channel
Aquaporin-1
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 20000 nM
EC50
N/A (Not available)
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
Not mention
Test Method
Efflux Assay ([86] Rubidium Ion)
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Internal Pore-Occluding Binding Site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
31
Rotatable Bonds
9
logP
3.9856
Complexity
119.9191
TPSA (Ų)
123.41
H-Bond Donors
3
H-Bond Acceptors
6
Ring Count
3