Molecular Details
DICL_CP_0312792
- 2-fluoro-2-[4-(2-methylpropyl)phenyl]acetic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0312792
PubChem CID
Molecular Formula
C12H15FO2 Molecular Weight
210.248 g/mol
Synonyms/Alias
[CHEMBL4080879; SCHEMBL11412864; BDBM50250132]
InChI Key
ADESHRGMBYLFRA-UHFFFAOYSA-N
InChI
InChI=1S/C12H15FO2/c1-8(2)7-9-3-5-10(6-4-9)11(13)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,14,15)
IUPAC Name
2-fluoro-2-[4-(2-methylpropyl)phenyl]acetic acid
CAS Number
180293-49-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
15 15 0 0 0 0 0 0 0 0999 V2000
-5.6214 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 1...
Experimental Data
Activity Data
Target Ion Channel
Acid-sensing ion channel 1a
Uniprot Accession Number
Function
Negative Allosteric Modulator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
78% inhibition at 3mM
Experimental Conditions
pH
pH 7.4
Holding Potential
−40 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
15
Rotatable Bonds
4
logP
2.9803
Complexity
56.4688
TPSA (Ų)
37.3
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
1