Molecular Details
DICL_CP_0418598
- 4-[4-[3-[2-(dimethylamino)ethylamino]-6-thiophen-3-ylpyridin-2-yl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0418598
PubChem CID
Molecular Formula
C25H31N7OS Molecular Weight
477.638 g/mol
Synonyms/Alias
[SCHEMBL19635732; BDBM430041; US10538528; Compound 23]
InChI Key
SENHYTFMMJPFHA-UHFFFAOYSA-N
InChI
InChI=1S/C25H31N7OS/c1-16-21-23(30-25(16)33)27-15-28-24(21)32-10-6-17(7-11-32)22-20(26-9-12-31(2)3)5...
IUPAC Name
4-[4-[3-[2-(dimethylamino)ethylamino]-6-thiophen-3-ylpyridin-2-yl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-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
34 38 0 0 0 0 0 0 0 0999 V2000
-3.5406 2.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8169 1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9297 0...
Experimental Data
Activity Data
Target Ion Channel
Ryanodine receptor 1
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 1.5 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 7.4
Holding Potential
Not specified
Temperature
25 °C
Test Method
Fluorescence assay
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
DOI
N/A (Not available)
URL
N/A (Not available)
PMID
N/A (Not available)
Patent
US10538528
Computed Properties
Heavy Atom Count
34
Rotatable Bonds
7
logP
4.0132
Complexity
137.8584
TPSA (Ų)
86.28
H-Bond Donors
2
H-Bond Acceptors
8
Ring Count
5