Molecular Details
DICL_CP_0368819
- (6S)-13-(ethylamino)-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_0368819
PubChem CID
Molecular Formula
C19H22N8O2 Molecular Weight
394.439 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
CKNDVSFNEAYQOO-NSHDSACASA-N
InChI
InChI=1S/C19H22N8O2/c1-3-20-19-22-7-12-16(24-19)26-6-4-5-11(26)9-27(17(12)28)13-8-21-15-14(13)18(29)...
IUPAC Name
(6S)-13-(ethylamino)-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
29 33 0 0 0 0 0 0 0 0999 V2000
8.4398 -0.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9436 -0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2879 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: 2.6 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
29
Rotatable Bonds
3
logP
1.1126
Complexity
109.5749
TPSA (Ų)
112.04
H-Bond Donors
2
H-Bond Acceptors
8
Ring Count
5