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UNC9994 (hydrochloride)

CAT: 0804-HY-111385-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-111385-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
UNC9994 hydrochloride is a functionally selective, β-arrestin–biased dopamine D2 receptor (D2R) agonist that selectively activates β-arrestin recruitment and signaling. UNC9994 hydrochloride shows a binding affinity with a Ki of 79 nM for D2R. UNC9994 hydrochloride is also an antagonist of Gi-regulated cAMP production and partial agonist for D2R/β-arrestin-2 interactions. UNC9994 hydrochloride shows antipsychotic-like activity[1].
CAS Number
2108826-33-9
UNSPSC
12352005
Target
5-HT Receptor; Arrestin; Dopamine Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/unc9994-hydrochloride.html
Concentration
10mM
Purity
99.50
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 80°C)
Smiles
ClC1=C(Cl)C(C2CCN(CCCOC3=CC=C(SC=N4)C4=C3)CC2)=CC=C1.Cl
Molecular Formula
C21H23Cl3N2OS
Molecular Weight
457.84
References & Citations
[1]Allen JA, et al. Discovery of β-arrestin-biased dopamine D2 ligands for probing signal transduction pathways essential for antipsychotic efficacy. Proc Natl Acad Sci U S A. 2011 Nov 8;108 (45) :18488-93.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
D1 Receptor; D2 Receptor; D3 Receptor; D4 Receptor; mLAG-3; α-1 microglobulin

Chemical Information

UNC 9994 hydrochloride
CAS Number2108826-33-9
PubChem CID121230971
IUPAC Name5-[3-[4-(2,3-dichlorophenyl)piperidin-1-yl]propoxy]-1,3-benzothiazole;hydrochloride
Molecular FormulaC21H23Cl3N2OS
Molecular Weight457.8
Topological Polar Surface Area53.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity463
SMILES
C1CN(CCC1C2=C(C(=CC=C2)Cl)Cl)CCCOC3=CC4=C(C=C3)SC=N4.Cl
InChI
InChI=1S/C21H22Cl2N2OS.ClH/c22-18-4-1-3-17(21(18)23)15-7-10-25(11-8-15)9-2-12-26-16-5-6-20-19(13-16)24-14-27-20;/h1,3-6,13-15H,2,7-12H2;1H
InChIKey
MTDQOQYYKZUEEK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of UNC 9994 hydrochloride
CAS: 2108826-33-9
CID: 121230971
Formula: C21H23Cl3N2OS
MW: 457.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass456.059668
Monoisotopic Mass456.059668
Topological Polar Surface Area53.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity463
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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