Molecular Details
DICL_CP_0313961
- 2-[4-(2-methylpropyl)phenyl]butanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313961
PubChem CID
Molecular Formula
C14H20O2 Molecular Weight
220.312 g/mol
Synonyms/Alias
[Butibufen; 55837-18-8; 2-(4-Isobutylphenyl)butanoic acid; Butilopan; Butibufen [INN]; 2-(p-Isobutylphenyl)butyric acid; 2-[4-(2-methylpropyl)phenyl]butanoic acid; 2-(4-Isobutylphenyl)butyric acid; FF...
InChI Key
UULSXYSSHHRCQK-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)
IUPAC Name
2-[4-(2-methylpropyl)phenyl]butanoic acid
CAS Number
57576-44-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
16 16 0 0 0 0 0 0 0 0999 V2000
-4.8628 1.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3729 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 0...
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
98% 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
Extracellular domain
Binding Site Residue
Ibuprofen
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
16
Rotatable Bonds
5
logP
3.4633
Complexity
65.6518
TPSA (Ų)
37.3
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
1