Molecular Details
DICL_CP_0337051
- 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0337051
PubChem CID
Molecular Formula
C20H25NO3 Molecular Weight
327.424 g/mol
Synonyms/Alias
[Traxoprodil; 134234-12-1; 1-((1S;2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl)-4-phenylpiperidin-4-ol; CP-101;606; Traxoprodil [INN]; CP 101606; CP-101606; Traxoprodil mesylate; 1-[(1s;2s)-1-hydroxy-...
InChI Key
QEMSVZNTSXPFJA-HNAYVOBHSA-N
InChI
InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15...
IUPAC Name
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
CAS Number
134234-12-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
49 51 0 0 0 0 0 0 0 0999 V2000
-1.9126 -1.5400 -1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 -0.3169 -0.6938 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2085 -0.348...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit NMDA 1/2B
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 30 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 °C
Test Method
Binding assay ([3H] Ro-25,6981)
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
24
Rotatable Bonds
4
logP
2.7977
Complexity
93.6744
TPSA (Ų)
63.93
H-Bond Donors
3
H-Bond Acceptors
4
Ring Count
3