Molecular Details
DICL_CP_0365302
- N-[3-[(3R)-1-amino-3-methyl-4H-pyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0365302
PubChem CID
Molecular Formula
C21H17FN6O Molecular Weight
388.406 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
FZFJUKOAGOAQFB-NRFANRHFSA-N
InChI
InChI=1S/C21H17FN6O/c1-21(12-28-8-2-3-18(28)19(24)27-21)15-9-14(5-6-16(15)22)26-20(29)17-7-4-13(10-2...
IUPAC Name
N-[3-[(3R)-1-amino-3-methyl-4H-pyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
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
46 49 0 0 0 0 0 0 0 0999 V2000
-2.6600 2.3201 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9279 1.8185 -0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1091 2.849...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 490 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 specified
Temperature
Not mention
Test Method
in Vitro Profile
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
29
Rotatable Bonds
3
logP
2.7805
Complexity
105.8136
TPSA (Ų)
109.09
H-Bond Donors
2
H-Bond Acceptors
6
Ring Count
4