Molecular Details
DICL_CP_0352322
- ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0352322
PubChem CID
Molecular Formula
C20H20N4O3 Molecular Weight
364.405 g/mol
Synonyms/Alias
[1005883-72-6; Z433927330; ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate; Ethyl 4-(3-(4-(1H-pyrazol-1-yl)benzyl)ureido)benzoate; EX-A4084; AKOS040740600; AC-36516; MS-25809; HY-126074; ...
InChI Key
KQUKHINHCUELQL-UHFFFAOYSA-N
InChI
InChI=1S/C20H20N4O3/c1-2-27-19(25)16-6-8-17(9-7-16)23-20(26)21-14-15-4-10-18(11-5-15)24-13-3-12-22-2...
IUPAC Name
ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate
CAS Number
1005883-72-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
47 49 0 0 0 0 0 0 0 0999 V2000
-9.4519 0.0430 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8725 0.7235 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4512 0.606...
Experimental Data
Activity Data
Target Ion Channel
Aquaporin-9
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: ∼1100 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
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
27
Rotatable Bonds
6
logP
3.3707
Complexity
101.8209
TPSA (Ų)
85.25
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
3