Molecular Details
DICL_CP_0330218
- (1R,13R)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0330218
PubChem CID
Molecular Formula
C18H12O5 Molecular Weight
308.289 g/mol
Synonyms/Alias
[Neodulin; 238-67-5; 13401-64-4; NSC356827; CHEMBL479690; VZDPNKZCXYBWLM-SGTLLEGYSA-; DTXSID101126692; 6H-[1;3]Dioxolo[5;6]benzofuro[3;2-c]furo[3;2-g][1]benzopyran(8CI;9CI); NSC-356827; XN161724; (6aR...
InChI Key
VZDPNKZCXYBWLM-SGTLLEGYSA-N
InChI
InChI=1S/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6...
IUPAC Name
(1R,13R)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene
CAS Number
13401-64-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
35 40 0 0 0 0 0 0 0 0999 V2000
0.2065 -2.0916 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 -0.9313 1.1051 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5067 0.269...
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: 2420 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
23
Rotatable Bonds
0
logP
3.7712
Complexity
80.384
TPSA (Ų)
50.06
H-Bond Donors
0
H-Bond Acceptors
5
Ring Count
6