Molecular Details
DICL_CP_0385900
- [(1S,2S,3R,4R,5S,6R)-2-fluoro-4,5-dihydroxy-3,6-diphosphonooxycyclohexyl] dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0385900
PubChem CID
Molecular Formula
C6H14FO14P3 Molecular Weight
422.084 g/mol
Synonyms/Alias
[CHEMBL18162; BDBM50082887; Phosphoric acid mono-((1R;2S;3S;4R;5R;6S)-3-fluoro-5;6-dihydroxy-2;4-bis-phosphonooxy-cyclohexyl) ester; Phosphoric acid mono-((1S;2S;3R;4R;5S;6R)-2-fluoro-4;5-dihydroxy-3;...
InChI Key
DQKWTOBKSULEKU-UZAAGFTCSA-N
InChI
InChI=1S/C6H14FO14P3/c7-1-4(19-22(10,11)12)2(8)3(9)6(21-24(16,17)18)5(1)20-23(13,14)15/h1-6,8-9H,(H2...
IUPAC Name
[(1S,2S,3R,4R,5S,6R)-2-fluoro-4,5-dihydroxy-3,6-diphosphonooxycyclohexyl] 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
38 38 0 0 0 0 0 0 0 0999 V2000
-0.2695 1.4447 1.3517 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2554 1.2080 1.1608 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5852 -0.094...
Experimental Data
Activity Data
Target Ion Channel
Inositol 1-4-5-trisphosphate receptor type 3
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
IC50: 2000 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 8.5
Holding Potential
Not specified
Temperature
0 °C
Test Method
Binding assay
Test Species
Bovine adrenal microsomes
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Ins(1,4,5)P3 binding site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
24
Rotatable Bonds
6
logP
-2.5064
Complexity
67.6609
TPSA (Ų)
240.74
H-Bond Donors
8
H-Bond Acceptors
8
Ring Count
1