Molecular Details
DICL_CP_0331177
- 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0331177
PubChem CID
Molecular Formula
C16H8ClFN4 Molecular Weight
310.719 g/mol
Synonyms/Alias
[HTL14242; 1644645-32-8; 3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)pyrimidin-4-Yl]benzonitrile; CHEMBL3603923; HTL-14242; 3-chloro-5-(6-(5-fluoropyridin-2-yl)pyrimidin-4-yl)benzonitrile; 3-Chloro-5-[6-(5-fl...
InChI Key
FQAXDSVNYVVQSE-UHFFFAOYSA-N
InChI
InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H
IUPAC Name
3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile
CAS Number
1644645-32-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
22 24 0 0 0 0 0 0 0 0999 V2000
5.7057 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3623 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1127 -0...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
pIC50: <5.5
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 specified
Temperature
Not mention
Test Method
In Vitro Assay
Test Species
HepG2 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
2
logP
3.8698
Complexity
80.382
TPSA (Ų)
62.46
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
3