Molecular Details
DICL_CP_0014770
- (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0014770
PubChem CID
Molecular Formula
C15H13FO2 Molecular Weight
244.09 g/mol
Synonyms/Alias
esflurbiprofen|51543-39-6|(S)-flurbiprofen|(S)-(+)-2-Fluoro-alpha-methyl-4-biphenylacetic acid|(S)-2-(2-Fluoro-[1;1'-biphenyl]-4-yl)propanoic acid|S-Flurbiprofen|(S)-2-(2-fluorobiphenyl-4-yl)prop...
InChI Key
SYTBZMRGLBWNTM-JTQLQIEISA-N
InChI
InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/...
IUPAC Name
(2S)-2-(3-fluoro-4-phenylphenyl)propanoic 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
31 32 0 0 0 0 0 0 0 0999 V2000
3.9591 -1.3430 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3701 -0.1019 -0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8605 -0...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
8.62209% inhibition at 1uM
Experimental Conditions
pH
pH 7.4
Holding Potential
−70 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Chinese hamster ovary (CHO) cells
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
3
logP
4.2
Complexity
286
TPSA (Ų)
37.3
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2