Molecular Details
DICL_CP_0350953
- 2-(1,1-difluoroethyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0350953
PubChem CID
Molecular Formula
C18H18F3N5 Molecular Weight
361.371 g/mol
Synonyms/Alias
[CHEMBL4740960; BDBM50555369]
InChI Key
CVWRIJKCARXPJK-UHFFFAOYSA-N
InChI
InChI=1S/C18H18F3N5/c1-10-7-15(26-17(22-10)24-16(25-26)18(2,20)21)23-14-6-4-11-8-13(19)5-3-12(11)9-1...
IUPAC Name
2-(1,1-difluoroethyl)-N-(6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
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
44 47 0 0 0 0 0 0 0 0999 V2000
2.7651 4.3698 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 2.9053 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 2.047...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: 700 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
26
Rotatable Bonds
3
logP
3.6529
Complexity
90.9227
TPSA (Ų)
55.11
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
4