Molecular Details
DICL_CP_0448947
- [(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl] dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0448947
PubChem CID
Molecular Formula
C12H25O19P3 Molecular Weight
566.235 g/mol
Synonyms/Alias
[CHEMBL4483666; BDBM50514587]
InChI Key
ZFGMCVXTUYJQKW-GPXGRWIWSA-N
InChI
InChI=1S/C12H25O19P3/c1-25-12-10(31-34(22,23)24)7(4(2-13)27-12)28-11-6(15)9(30-33(19,20)21)8(5(3-14)...
IUPAC Name
[(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl] dihydrogen phosphate
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
59 60 0 0 0 0 0 0 0 0999 V2000
-5.5014 -1.5649 2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3788 -1.8941 1.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3227 -1.071...
Experimental Data
Activity Data
Target Ion Channel
Inositol 1-4-5-trisphosphate receptor type 2
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 102000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.0
Holding Potential
Not specified
Temperature
20 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
R504, R568 and K569
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
34
Rotatable Bonds
11
logP
-3.753
Complexity
100.1337
TPSA (Ų)
297.89
H-Bond Donors
9
H-Bond Acceptors
13
Ring Count
2