Molecular Details
DICL_CP_0455856
- 5,16,21,32,36-pentabromo-4,20-dihydroxy-12,25-dinitroso-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0455856
PubChem CID
Molecular Formula
C34H27Br5N4O8 Molecular Weight
1019.13 g/mol
Synonyms/Alias
[BDBM50191286]
InChI Key
UVKXJHANKLBBKZ-UHFFFAOYSA-N
InChI
InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-33(46)25(42-48)12-1...
IUPAC Name
5,16,21,32,36-pentabromo-4,20-dihydroxy-12,25-dinitroso-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
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
78 82 0 0 0 0 0 0 0 0999 V2000
1.5803 -2.0789 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 -3.3144 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 -3.458...
Experimental Data
Activity Data
Target Ion Channel
Peptidyl-prolyl cis-trans isomerase FKBP1A/Ryanodine receptor 1
Uniprot Accession Number
Function
Agonist
Species
Oryctolagus cuniculus (Rabbit)
IC50
N/A (Not available)
EC50
EC50: 2200 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Binding assay ([3H] ryanodine)
Test Species
rabbit skeletal membrane
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
(K203, K204, and K207) in the linker between transmembrane helices S4 and S5 and by S322 in the
cytosolic extension of S6
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
51
Rotatable Bonds
2
logP
8.8811
Complexity
207.747
TPSA (Ų)
175.98
H-Bond Donors
4
H-Bond Acceptors
10
Ring Count
8