Molecular Details
DICL_CP_0339533
- (4aS,10bR)-1-benzyl-5,5-dimethyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0339533
PubChem CID
N/A (Not available)
Molecular Formula
C21H22N2O2 Molecular Weight
334.419 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
SBFAIASLTJFHJS-UXHICEINSA-N
InChI
InChI=1S/C21H22N2O2/c1-21(2)20-19(17-12-16(13-22)8-9-18(17)25-21)23(10-11-24-20)14-15-6-4-3-5-7-15/h...
IUPAC Name
(4aS,10bR)-1-benzyl-5,5-dimethyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b][1,4]oxazine-9-carbonitrile
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
47 50 0 0 0 0 0 0 0 0999 V2000
-2.9246 4.9018 3.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9102 4.0276 2.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8920 2.940...
Experimental Data
Activity Data
Target Ion Channel
ATP sensitive inward rectifier potassium channel 12
Uniprot Accession Number
Function
Inactive
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
No effect
Experimental Conditions
pH
Not mention
Holding Potential
Not mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Rat Detrusor Strip
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
25
Rotatable Bonds
2
logP
3.6714
Complexity
95.197
TPSA (Ų)
45.49
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
4