Molecular Details
DICL_CP_0360957
- (6S)-13-(methylamino)-8-(3-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0360957
PubChem CID
Molecular Formula
C18H20N8O2 Molecular Weight
380.412 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
JBERTYKZZDQGNS-JTQLQIEISA-N
InChI
InChI=1S/C18H20N8O2/c1-19-18-21-6-11-15(23-18)25-5-3-4-10(25)8-26(16(11)27)12-7-20-14-13(12)17(28)24...
IUPAC Name
(6S)-13-(methylamino)-8-(3-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
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
28 32 0 0 0 0 0 0 0 0999 V2000
7.2355 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6033 0.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1092 0...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-2/delta
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 3.6 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 7.4
Holding Potential
Not specified
Temperature
4 ℃
Test Method
Binding assay ([3H]-Gabapentin)
Test Species
Rat Cerebral Cortex
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
DOI
N/A (Not available)
URL
N/A (Not available)
PMID
N/A (Not available)
Patent
US9453021
Computed Properties
Heavy Atom Count
28
Rotatable Bonds
2
logP
0.7225
Complexity
104.9579
TPSA (Ų)
112.04
H-Bond Donors
2
H-Bond Acceptors
8
Ring Count
5