Molecular Details
DICL_CP_0320750
- 4-(6-imino-5-methyl-3-phenylpyridazin-1-yl)butanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0320750
PubChem CID
Molecular Formula
C15H17N3O2 Molecular Weight
271.32 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
LLZVAIDABZBAGE-UHFFFAOYSA-N
InChI
InChI=1S/C15H17N3O2/c1-11-10-13(12-6-3-2-4-7-12)17-18(15(11)16)9-5-8-14(19)20/h2-4,6-7,10,16H,5,8-9H...
IUPAC Name
4-(6-imino-5-methyl-3-phenylpyridazin-1-yl)butanoic acid
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
37 38 0 0 0 0 0 0 0 0999 V2000
-0.6675 -3.2015 -2.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 -2.1308 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 -1.430...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-1
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 800 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 7.1
Holding Potential
Not specified
Temperature
4 ℃
Test Method
Binding assay
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
20
Rotatable Bonds
5
logP
2.2028
Complexity
75.1245
TPSA (Ų)
78.97
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
2