Molecular Details
DICL_CP_0318681
- 1-benzyl-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-4-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0318681
PubChem CID
Molecular Formula
C12H10N4OS Molecular Weight
258.306 g/mol
Synonyms/Alias
[1204298-46-3; 1-benzyl-6-mercapto-1;5-dihydro-4H-pyrazolo[3;4-d]pyrimidin-4-one; 1-benzyl-6-sulfanyl-1H;4H;5H-pyrazolo[3;4-d]pyrimidin-4-one; 1-benzyl-6-sulfanylidene-7H-pyrazolo[3;4-d]pyrimidin-4-on...
InChI Key
ZSUNRRTZKNVOAM-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N4OS/c17-11-9-6-13-16(10(9)14-12(18)15-11)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15,17,18)
IUPAC Name
1-benzyl-6-sulfanylidene-7H-pyrazolo[3,4-d]pyrimidin-4-one
CAS Number
1204298-46-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
28 30 0 0 0 0 0 0 0 0999 V2000
-3.7883 0.5664 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 1.6480 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 1.440...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated proton channel (Hv1)
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 55000 (BCECF assay) 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 7.2
Holding Potential
−70 mV mV
Temperature
20−25 °C
Test Method
Patch-clamping
Test Species
HEK293T cell (Homo sapiens embryonic kidney 293T cell)
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
2
logP
1.8305
Complexity
71.0824
TPSA (Ų)
66.47
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
3