Molecular Details
DICL_CP_0452517
- [(2R,3R,4R,5R)-4-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-imidazol-1-yloxolan-3-yl] dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0452517
PubChem CID
Molecular Formula
C14H25N2O18P3 Molecular Weight
602.272 g/mol
Synonyms/Alias
[]
InChI Key
MTNHUHLRIWUBKK-ZTGOBPNGSA-N
InChI
InChI=1S/C14H25N2O18P3/c17-3-6-9(12(34-37(26,27)28)13(29-6)16-2-1-15-5-16)31-14-8(19)11(33-36(23,24)...
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-imidazol-1-yloxolan-3-yl] dihydrogen phosphate
CAS Number
149091-92-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
62 64 0 0 0 0 0 0 0 0999 V2000
-7.2197 1.3821 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8904 1.7402 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 1.020...
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: 68000 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
37
Rotatable Bonds
11
logP
-3.3302
Complexity
110.6007
TPSA (Ų)
306.48
H-Bond Donors
9
H-Bond Acceptors
14
Ring Count
3