Molecular Details
DICL_CP_0327870
- 5-nitro-2-(3-phenylpropylamino)benzoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0327870
PubChem CID
Molecular Formula
C16H16N2O4 Molecular Weight
300.314 g/mol
Synonyms/Alias
[NPPB; 107254-86-4; 5-Nitro-2-(3-phenylpropylamino)benzoic acid; 5-Nitro-2-((3-phenylpropyl)amino)benzoic acid; 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid; CHEBI:34457; Benzoic acid;5-nitro-2-[(3-p...
InChI Key
WBSMIPAMAXNXFS-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,...
IUPAC Name
5-nitro-2-(3-phenylpropylamino)benzoic acid
CAS Number
107254-86-4
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
-7.7430 -0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4113 1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9786 1...
Experimental Data
Activity Data
Target Ion Channel
Cystic fibrosis transmembrane conductance regulator (Chloride channel)
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
IC50: 53090 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 7.4
Holding Potential
0 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
AFB cell
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
7
logP
3.3377
Complexity
83.3084
TPSA (Ų)
92.47
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
2