Molecular Details
DICL_CP_0325748
- 4-benzyl-1-[4-(1H-pyrrol-3-yl)but-3-ynyl]piperidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0325748
PubChem CID
Molecular Formula
C20H24N2 Molecular Weight
292.426 g/mol
Synonyms/Alias
[CHEMBL94987; BDBM50081745; 4-Benzyl-1-[4-(1H-pyrrol-3-yl)-but-3-ynyl]-piperidine]
InChI Key
GXBHAMNCULDZSF-UHFFFAOYSA-N
InChI
InChI=1S/C20H24N2/c1-2-6-18(7-3-1)16-19-10-14-22(15-11-19)13-5-4-8-20-9-12-21-17-20/h1-3,6-7,9,12,17...
IUPAC Name
4-benzyl-1-[4-(1H-pyrrol-3-yl)but-3-ynyl]piperidine
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
46 48 0 0 0 0 0 0 0 0999 V2000
-0.4779 1.0908 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -0.2110 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8064 -0.683...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit NMDA 1 subunit 3A
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 51000 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
−70 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
4
logP
3.711
Complexity
91.5977
TPSA (Ų)
19.03
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
3