Molecular Details
DICL_CP_0341127
- 6-(6-methoxy-1,3-benzodioxol-5-yl)-6,7-dihydrofuro[3,2-g]chromen-5-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0341127
PubChem CID
Molecular Formula
C19H14O6 Molecular Weight
338.315 g/mol
Synonyms/Alias
[Neote; 10091-02-8; Neoraute; 6-(6-methoxy-1;3-benzodioxol-5-yl)-6;7-dihydrofuro[3;2-g]chromen-5-one; D08G5O2Y2W; NSC361413; NSC-361413; 5H-Furo(3;2-g)(1)benzopyran-5-one; 6;7-dihydro-6-(6-methoxy-1;3...
InChI Key
JZNIBAUSQWDFGE-UHFFFAOYSA-N
InChI
InChI=1S/C19H14O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/...
IUPAC Name
6-(6-methoxy-1,3-benzodioxol-5-yl)-6,7-dihydrofuro[3,2-g]chromen-5-one
CAS Number
10091-02-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
39 43 0 0 0 0 0 0 0 0999 V2000
3.9868 2.4644 -2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 1.9059 -1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 1.027...
Experimental Data
Activity Data
Target Ion Channel
Cystic fibrosis transmembrane conductance regulator (Chloride channel)
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: 4660 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
Not mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Calu-3 cell
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
treatment of secretory diarrhea
References
URL
N/A (Not available)
PMID
Patent
N/A (Not available)
Computed Properties
Heavy Atom Count
25
Rotatable Bonds
2
logP
3.529
Complexity
87.8975
TPSA (Ų)
67.13
H-Bond Donors
0
H-Bond Acceptors
6
Ring Count
5