Molecular Details
DICL_CP_0331681
- 5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0331681
PubChem CID
Molecular Formula
C17H20N4O2 Molecular Weight
312.373 g/mol
Synonyms/Alias
[CHEMBL4565194; SCHEMBL20818563; BDBM50529433; DB-381340; 4-Methyl-5-[4-[(2-methylphenyl)methyl]-3-oxo-1-piperazinyl]-3(2H)-pyridazi; 2304549-33-3]
InChI Key
OQVFJIAUKOIYBZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N4O2/c1-12-5-3-4-6-14(12)10-21-8-7-20(11-16(21)22)15-9-18-19-17(23)13(15)2/h3-6,9H,7-...
IUPAC Name
5-methyl-4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CAS Number
2304549-33-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
43 45 0 0 0 0 0 0 0 0999 V2000
-4.7499 1.1479 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0473 -0.1314 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5752 -1.352...
Experimental Data
Activity Data
Target Ion Channel
Short transient receptor potential channel 5
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 28000 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
80 mV mV
Temperature
Not mention
Test Method
Patch-clamping
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
23
Rotatable Bonds
3
logP
1.2355
Complexity
88.4037
TPSA (Ų)
69.3
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
3