Molecular Details
DICL_CP_0370409
- (E)-4,4,4-trifluoro-1-[7-[(4-methoxyphenoxy)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0370409
PubChem CID
Molecular Formula
C19H18F3NO3S Molecular Weight
397.418 g/mol
Synonyms/Alias
[CHEMBL4638172; SCHEMBL24049148; BDBM50545707]
InChI Key
NLSQSCUGQPRTKT-RMKNXTFCSA-N
InChI
InChI=1S/C19H18F3NO3S/c1-25-14-2-4-15(5-3-14)26-12-16-18-13(8-11-27-18)7-10-23(16)17(24)6-9-19(20,21...
IUPAC Name
(E)-4,4,4-trifluoro-1-[7-[(4-methoxyphenoxy)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]but-2-en-1-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
27 29 0 0 0 0 0 0 0 0999 V2000
-7.7154 0.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 -0.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 -0...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit NMDA 1/2C
Uniprot Accession Number
Function
Positive Allosteric Modulator
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
EC50: 12589 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
40 mV mV
Temperature
23 °C
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
5
logP
4.38
Complexity
96.161
TPSA (Ų)
38.77
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
3