Molecular Details
DICL_CP_0350256
- 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0350256
PubChem CID
Molecular Formula
C22H25N5 Molecular Weight
359.477 g/mol
Synonyms/Alias
[CHEMBL261511; SCHEMBL3450051; NJKBASVLBVUNMW-UHFFFAOYSA-N; BDBM50376511; 5-[3-(3;4-Dihydro-1H-isoquinolin-2-yl)-prop-1-ynyl]-4-(2;2-dimethyl-propylamino)-pyrimidine-2-carbonitrile]
InChI Key
NJKBASVLBVUNMW-UHFFFAOYSA-N
InChI
InChI=1S/C22H25N5/c1-22(2,3)16-25-21-18(14-24-20(13-23)26-21)9-6-11-27-12-10-17-7-4-5-8-19(17)15-27/...
IUPAC Name
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-ynyl]-4-(2,2-dimethylpropylamino)pyrimidine-2-carbonitrile
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
27 29 0 0 0 0 0 0 0 0999 V2000
-6.5203 -2.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0481 -3.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 -3...
Experimental Data
Activity Data
Target Ion Channel
Ryanodine receptor 1
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 4200 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 8.0
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
Cockroach
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
3
logP
3.2161
Complexity
106.9927
TPSA (Ų)
64.84
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
3