Molecular Details
DICL_CP_0341495
- 3-[3-(pentafluoro-lambda6-sulfanyl)anilino]benzoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0341495
PubChem CID
Molecular Formula
C13H10F5NO2S Molecular Weight
339.285 g/mol
Synonyms/Alias
[CHEMBL3623736; BDBM50124576]
InChI Key
FFUYABNKRZIFBU-UHFFFAOYSA-N
InChI
InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)12-6-2-5-11(8-12)19-10-4-1-3-9(7-10)13(20)21/h1-8,19H,(H,20...
IUPAC Name
3-[3-(pentafluoro-lambda6-sulfanyl)anilino]benzoic 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
22 23 0 0 0 0 0 0 0 0999 V2000
-1.9664 -1.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4563 -1.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 -0...
Experimental Data
Activity Data
Target Ion Channel
Acid-sensing ion channel 5
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 2900000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
4
logP
5.7858
Complexity
74.523
TPSA (Ų)
49.33
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
2