Molecular Details
DICL_CP_0418205
- 3-aminopropyl [(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl] hydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0418205
PubChem CID
Molecular Formula
C9H22NO15P3 Molecular Weight
477.189 g/mol
Synonyms/Alias
[CHEMBL297235; BDBM50078573; Phosphoric acid 3-amino-propyl ester (1R;2R;3S;4R;5R;6S)-2;3;6-trihydroxy-4;5-bis-phosphonooxy-cyclohexyl ester]
InChI Key
WLNPFFJULRQOST-JZHWRPJLSA-N
InChI
InChI=1S/C9H22NO15P3/c10-2-1-3-22-28(20,21)25-7-4(11)5(12)8(23-26(14,15)16)9(6(7)13)24-27(17,18)19/h...
IUPAC Name
3-aminopropyl [(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl] hydrogen phosphate
CAS Number
145775-11-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
50 50 0 0 0 0 0 0 0 0999 V2000
5.2068 -0.6194 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2282 -1.1108 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2412 -0.102...
Experimental Data
Activity Data
Target Ion Channel
Inositol 1-4-5-trisphosphate (InsP3) type 1
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
Kd: 1500 nM
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay
Test Species
pGEX2T (Amersham Pharmacia)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
IP3-binding domain (IBD)
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
28
Rotatable Bonds
10
logP
-3.1105
Complexity
86.1763
TPSA (Ų)
275.99
H-Bond Donors
9
H-Bond Acceptors
11
Ring Count
1