Molecular Details
DICL_CP_0402584
- 20-amino-5-bromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0402584
PubChem CID
Molecular Formula
C20H22BrN3O4 Molecular Weight
448.317 g/mol
Synonyms/Alias
[CHEMBL212154; BDBM50475837]
InChI Key
GGXMZDGJOAHEGN-UHFFFAOYSA-N
InChI
InChI=1S/C20H22BrN3O4/c21-14-9-13-5-7-23-19(26)6-8-24-18(25)4-2-12-1-3-16(15(22)10-12)28-17(11-13)20...
IUPAC Name
20-amino-5-bromo-4-hydroxy-2-oxa-10,14-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-11,15-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
50 52 0 0 0 0 0 0 0 0999 V2000
0.2698 4.3847 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2609 4.2797 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 3.358...
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: 21000 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
28
Rotatable Bonds
0
logP
2.6404
Complexity
109.3966
TPSA (Ų)
113.68
H-Bond Donors
4
H-Bond Acceptors
5
Ring Count
4