Molecular Details
DICL_CP_0413863
- (1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0413863
PubChem CID
Molecular Formula
C16H8ClF6N5OS Molecular Weight
467.782 g/mol
Synonyms/Alias
[GNE-0723; 1883518-31-7; GNE 0723; CHEMBL3799213; (1R;2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1;3]thiazolo[3;2-a]pyrimidin-3-yl]cyclopropane-1-carbonitri...
InChI Key
FTIBNGABJNFFAI-POYBYMJQSA-N
InChI
InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23...
IUPAC Name
(1R,2R)-2-[7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
CAS Number
1883518-31-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
30 33 0 0 0 0 0 0 0 0999 V2000
-5.0554 2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6867 0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 0...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit NMDA 1/2D
Uniprot Accession Number
Function
Positive Allosteric Modulator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 6200 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.2
Holding Potential
−60 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
neurological disorders, including schizophrenia, depression, and Alzheimers disease.
References
Computed Properties
Heavy Atom Count
30
Rotatable Bonds
3
logP
4.3189
Complexity
92.143
TPSA (Ų)
75.98
H-Bond Donors
0
H-Bond Acceptors
7
Ring Count
4