Molecular Details
DICL_CP_0423842
- 4-[4-[6-(furan-3-yl)-3-(2-pyrrolidin-1-ylethylamino)pyridin-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_0423842
PubChem CID
Molecular Formula
C27H33N7O2 Molecular Weight
487.608 g/mol
Synonyms/Alias
[SCHEMBL19635917; BDBM430032; US10538528; Compound 14]
InChI Key
PAOJZRPLNNXONF-UHFFFAOYSA-N
InChI
InChI=1S/C27H33N7O2/c1-18-23-25(32-27(18)35)29-17-30-26(23)34-12-6-19(7-13-34)24-22(28-9-14-33-10-2-...
IUPAC Name
4-[4-[6-(furan-3-yl)-3-(2-pyrrolidin-1-ylethylamino)pyridin-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
36 41 0 0 0 0 0 0 0 0999 V2000
-4.4746 1.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4824 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1759 -1...
Experimental Data
Activity Data
Target Ion Channel
Ryanodine receptor 1
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 1.7 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
36
Rotatable Bonds
7
logP
4.0789
Complexity
139.3674
TPSA (Ų)
99.42
H-Bond Donors
2
H-Bond Acceptors
8
Ring Count
6