Molecular Details
DICL_CP_0376282
- 5-bromo-4-hydroxy-16-nitro-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaen-11-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0376282
PubChem CID
Molecular Formula
C17H15BrN2O5 Molecular Weight
407.22 g/mol
Synonyms/Alias
[CHEMBL386432; BDBM50475839]
InChI Key
QXKBFCFPQCDZHM-UHFFFAOYSA-N
InChI
InChI=1S/C17H15BrN2O5/c18-12-7-11-5-6-19-16(21)4-2-10-1-3-14(13(8-10)20(23)24)25-15(9-11)17(12)22/h1...
IUPAC Name
5-bromo-4-hydroxy-16-nitro-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaen-11-one
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
40 42 0 0 0 0 0 0 0 0999 V2000
-3.3780 1.3576 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2743 2.4376 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3754 2.373...
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: 20900 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
25
Rotatable Bonds
1
logP
3.4601
Complexity
94.0119
TPSA (Ų)
101.7
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
4