Molecular Details
DICL_CP_0331841
- 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0331841
PubChem CID
Molecular Formula
C17H20N4S Molecular Weight
312.442 g/mol
Synonyms/Alias
[]
InChI Key
WXPNDRBBWZMPQG-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H...
IUPAC Name
2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine
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
42 45 0 0 0 0 0 0 0 0999 V2000
-0.8760 4.6197 2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 3.3602 1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 2.348...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 10 subunit alpha
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 5000 nM
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
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
22
Rotatable Bonds
1
logP
1.7464
Complexity
92.0397
TPSA (Ų)
30.87
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
4