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GABAA receptor agent 2 (TFA)

CAT: 0804-HY-135482Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-135482Size:1 Each
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Description
GABAA receptor agent 2 TFA is a potent and high-affinity GABAA receptor antagonist with an IC50 of 24 nM (human α1β2γ2 GABAA-expressing tsA201 cells) and a Ki of 28 nM (rat GABAA receptors) . GABAA receptor agent 2 TFA is inactive against four human GABA transporters (hGAT-1, hBGT-1, hGAT-2, and hGAT-3) [1].
CAS Number
1781880-44-1
UNSPSC
12352005
Target
GABA Receptor
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/gabaa-receptor-agent-2-tfa.html
Solubility
10 mM in DMSO
Smiles
ON1N=CC(C2CCNCC2)=C1C3=CC(C4=CC=CC=C4)=CC=C3.OC(C(F)(F)F)=O
Molecular Formula
C22H22F3N3O3
Molecular Weight
433.42
References & Citations
[1]Henriette A Møller, et al. Novel 4- (piperidin-4-yl) -1-hydroxypyrazoles as gamma-aminobutyric acid (A) receptor ligands: synthesis, pharmacology, and structure-activity relationships. J Med Chem. 2010 Apr 22;53 (8) :3417-21.|[2]Tommy Sander, et al. New insights into the GABA (A) receptor structure and orthosteric ligand binding: receptor modeling guided by experimental data. Proteins. 2011 May;79 (5) :1458-77.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PHP 501 trifluoroacetate
CAS Number1781880-44-1
PubChem CID90488945
IUPAC Name4-[1-hydroxy-5-(3-phenylphenyl)pyrazol-4-yl]piperidine;2,2,2-trifluoroacetic acid
Molecular FormulaC22H22F3N3O3
Molecular Weight433.4
Topological Polar Surface Area87.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity476
SMILES
C1CNCCC1C2=C(N(N=C2)O)C3=CC=CC(=C3)C4=CC=CC=C4.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C20H21N3O.C2HF3O2/c24-23-20(19(14-22-23)16-9-11-21-12-10-16)18-8-4-7-17(13-18)15-5-2-1-3-6-15;3-2(4,5)1(6)7/h1-8,13-14,16,21,24H,9-12H2;(H,6,7)
InChIKey
SULXXKLCQRXMHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PHP 501 trifluoroacetate
CAS: 1781880-44-1
CID: 90488945
Formula: C22H22F3N3O3
MW: 433.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass433.16132606
Monoisotopic Mass433.16132606
Topological Polar Surface Area87.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity476
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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