Molecular Details
DICL_CP_0313308
- 2-(diethylamino)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313308
PubChem CID
Molecular Formula
C12H14N4 Molecular Weight
214.272 g/mol
Synonyms/Alias
[CHEMBL64640; 2-Diethylamino-1H-pyrrolo[3;2-b]pyridine-3-carbonitrile; SCHEMBL6690350; CKPXGHLWBOEUBW-UHFFFAOYSA-N; BDBM50128982]
InChI Key
CKPXGHLWBOEUBW-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N4/c1-3-16(4-2)12-9(8-13)11-10(15-12)6-5-7-14-11/h5-7,15H,3-4H2,1-2H3
IUPAC Name
2-(diethylamino)-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
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
16 17 0 0 0 0 0 0 0 0999 V2000
-4.3191 -1.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 -1.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1237 -0...
Experimental Data
Activity Data
Target Ion Channel
Calcium activated potassium channel subunit alpha-1
Uniprot Accession Number
Function
Opener
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 6940 nM
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
37 °C
Test Method
Efflux Assay ([86] Rubidium Ion)
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
16
Rotatable Bonds
3
logP
2.2808
Complexity
64.3697
TPSA (Ų)
55.71
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2