Molecular Details
DICL_CP_0314087
- (1S)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314087
PubChem CID
Molecular Formula
C16H15N Molecular Weight
221.303 g/mol
Synonyms/Alias
[Dizocilpine free base; (Rac)-Dizocilpine; MK-801; MK-801 (Dizocilpine); (Rac)-MK-801; (+)MK-801; (-)-MK801; (+)-MK-801; (+/-)-MK801; SCHEMBL9267991; 10;11-Dihydro-5-methyl-5H-dibenzo[a;d]cyclohepten-...
InChI Key
LBOJYSIDWZQNJS-LYKKTTPLSA-N
InChI
InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15?,16...
IUPAC Name
(1S)-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
CAS Number
77086-21-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
32 35 0 0 0 0 0 0 0 0999 V2000
0.5230 -1.9233 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 -1.1220 -0.5958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0486 -0.291...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-2
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 40867 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
4 °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
17
Rotatable Bonds
0
logP
3.1505
Complexity
68.9187
TPSA (Ų)
12.03
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
4