Molecular Details
DICL_CP_0341776
- 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0341776
PubChem CID
Molecular Formula
C22H29NO2 Molecular Weight
339.479 g/mol
Synonyms/Alias
[169274-78-6; Ro 25-6981; Ro-25-6981; 4-[(1R;2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol; ro25-6981; (AR;BS)-ALPHA-(4-HYDROXYPHENYL)-BETA-METHYL-4-(PHENYLMETHYL)-1-PIPERIDINEPROPANO...
InChI Key
WVZSEUPGUDIELE-HTAPYJJXSA-N
InChI
InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10...
IUPAC Name
4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
CAS Number
169274-78-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
54 56 0 0 0 0 0 0 0 0999 V2000
-2.4579 -1.7224 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 -0.4009 0.7967 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4718 -0.581...
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: 57 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
25
Rotatable Bonds
6
logP
4.0164
Complexity
101.5406
TPSA (Ų)
43.7
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
3