Molecular Details
DICL_CP_0388732
- N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0388732
PubChem CID
Molecular Formula
C22H27N5O2S Molecular Weight
425.558 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
WLMBSKSEPQCRJV-OAHLLOKOSA-N
InChI
InChI=1S/C22H27N5O2S/c1-15(14-26-9-11-27(12-10-26)16(2)28)23-21(29)19-13-18-20(17-7-5-4-6-8-17)24-25...
IUPAC Name
N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-phenylthieno[3,2-d]pyrazole-5-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
57 60 0 0 0 0 0 0 0 0999 V2000
1.7424 1.2428 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5172 0.9329 -0.7463 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9671 -0.504...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 6
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: >10000 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
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
30
Rotatable Bonds
5
logP
2.5842
Complexity
119.6492
TPSA (Ų)
70.47
H-Bond Donors
1
H-Bond Acceptors
6
Ring Count
4