Molecular Details
DICL_CP_0384293
- [(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0384293
PubChem CID
Molecular Formula
C6H15O15P3 Molecular Weight
420.093 g/mol
Synonyms/Alias
[inositol 2;4;5-trisphosphate; D-MYO-INOSITOL-2;4;5-TRIPHOSPHATE; Ins(2;4;5)P3; D-MYO-INOSITOL-2;4;5-TRISPHOSPHATE; 91840-07-2; Inositol 2;4;5-triphosphate; Inositol 2;4;5 Trisphosphate; Inositol-2;4;...
InChI Key
MMWCIQZXVOZEGG-LKPKBOIGSA-N
InChI
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,1...
IUPAC Name
[(1R,2S,3S,4S,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
CAS Number
83-86-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
24 24 0 0 0 0 0 0 0 0999 V2000
1.8103 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5604 -2.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7827 -1...
Experimental Data
Activity Data
Target Ion Channel
Inositol 1-4-5-trisphosphate receptor type 3
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 33 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
4 °C
Test Method
Binding assay ([3H] Ins(1,4,5)P3)
Test Species
L15 Membranes
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
24
Rotatable Bonds
6
logP
-3.4836
Complexity
68.7717
TPSA (Ų)
260.97
H-Bond Donors
9
H-Bond Acceptors
9
Ring Count
1