Molecular Details
DICL_CP_0340176
- (1S,13S)-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0340176
PubChem CID
Molecular Formula
C19H12O6 Molecular Weight
336.299 g/mol
Synonyms/Alias
[1;3-Dioxolo[4;5-g]furo[3;2:6;7][1]benzopyrano[2;3-c][1]benzopyran-13(6H)-one; 6a;13a-dihydro-; (6aS;13aS)-]
InChI Key
RAJDDCCSNZAPCH-MSOLQXFVSA-N
InChI
InChI=1S/C19H12O6/c20-19-11-3-9-1-2-21-12(9)5-14(11)25-17-7-22-13-6-16-15(23-8-24-16)4-10(13)18(17)1...
IUPAC Name
(1S,13S)-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one
CAS Number
42485-00-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
37 42 0 0 0 0 0 0 0 0999 V2000
0.2680 0.2509 -2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 1.3814 -1.3986 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5657 0.905...
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: 810 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
0
logP
3.2814
Complexity
85.7615
TPSA (Ų)
67.13
H-Bond Donors
0
H-Bond Acceptors
6
Ring Count
6