Molecular Details
DICL_CP_0313685
- 3-[3-(2-carboxyethenyl)phenyl]prop-2-enoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313685
PubChem CID
Molecular Formula
C12H10O4 Molecular Weight
218.208 g/mol
Synonyms/Alias
["2-Propenoic acid; 3;3'-(1;3-phenylene)bis-"; '3-[3-(2-carboxyethenyl)phenyl]prop-2-enoic acid'; 'CBMicro_016818'; 'm-phenylenediacrylic acid'; 'm-ph...
InChI Key
KRXUBZPHAPGHPE-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O4/c13-11(14)6-4-9-2-1-3-10(8-9)5-7-12(15)16/h1-8H,(H,13,14)(H,15,16)
IUPAC Name
3-[3-(2-carboxyethenyl)phenyl]prop-2-enoic acid
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 26 0 0 0 0 0 0 0 0999 V2000
-0.1078 -2.2568 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1322 -1.6817 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 -0.394...
Experimental Data
Activity Data
Target Ion Channel
Aquaporin-1
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 8500 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 7.5
Holding Potential
Not specified
Temperature
Not mention
Test Method
Swelling Assay
Test Species
Xenopus laevis Oocyte
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Lys36
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
16
Rotatable Bonds
4
logP
1.8822
Complexity
59.7816
TPSA (Ų)
74.6
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
1