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D4R antagonis-2

CAT: 0804-HY-145906Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145906Size:1 Each
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Description
D4R antagonist-2 is a potent and selective D4R antagonist with an IC50 of 6.52 μM. D4R antagonist-2 displays very favorable in vitro PK parameters and has good brain penetration. D4R antagonist-2 has the potential for the research of Parkinson’s disease[1].
CAS Number
2846077-70-9
UNSPSC
12352005
Target
Dopamine Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/d4r-antagonis-2.html
Solubility
10 mM in DMSO
Smiles
CC1=C(C=CC=C1NC(CN2CCC(CC2)OCC3=CC=C(C(F)=C3)F)=O)Cl
Molecular Formula
C21H23ClF2N2O2
Molecular Weight
408.87
References & Citations
[1]Tolentino KT, et al. Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists. Bioorg Med Chem Lett. 2022; 61:128615.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
D4 Receptor

Chemical Information

D4R antagonis-2
CAS Number2846077-70-9
PubChem CID163322331
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]acetamide
Molecular FormulaC21H23ClF2N2O2
Molecular Weight408.9
XLogP4.3
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity505
SMILES
CC1=C(C=CC=C1Cl)NC(=O)CN2CCC(CC2)OCC3=CC(=C(C=C3)F)F
InChI
InChI=1S/C21H23ClF2N2O2/c1-14-17(22)3-2-4-20(14)25-21(27)12-26-9-7-16(8-10-26)28-13-15-5-6-18(23)19(24)11-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,27)
InChIKey
NXHYXFTYHKKMBV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of D4R antagonis-2
CAS: 2846077-70-9
CID: 163322331
Formula: C21H23ClF2N2O2
MW: 408.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.9
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass408.1416120
Monoisotopic Mass408.1416120
Topological Polar Surface Area41.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity505
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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