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[ CAS No. 18742-02-4 ] {[proInfo.proName]}

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Chemical Structure| 18742-02-4
Chemical Structure| 18742-02-4
Structure of 18742-02-4 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Tian, Gui-Long ; Hsieh, Chia-Ju ; Taylor, Michelle , et al. DOI: PubMed ID:

Abstract: The difference in the secondary binding site (SBS) between the dopamine 2 receptor (D2R) and dopamine 3 receptor (D3R) has been used in the design of compounds displaying selectivity for the D3R versus D2R. In the current study, a series of bitopic ligands based on Fallypride were prepared with various secondary binding fragments (SBFs) as a means of improving the selectivity of this benzamide analog for D3R versus D2R. We observed that compounds having a small alkyl group with a heteroatom led to an improvement in D3R versus D2R selectivity. Increasing the steric bulk in the SBF increase the distance between the pyrrolidine N and Asp110, thereby reducing D3R affinity. The best-in-series compound was (2S,4R)-trans-27 which had a modest selectivity for D3R versus D2R and a high potency in the β-arrestin competition assay which provides a measure of the ability of the compound to compete with endogenous dopamine for binding to the D3R. The results of this study identified factors one should consider when designing bitopic ligands based on Fallypride displaying an improved affinity for D3R versus D2R.

Keywords: Dopamine 2 receptor ; Dopamine 3 receptor ; Fallypride ; Bitopic ligands ; PET imaging

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Product Details of [ 18742-02-4 ]

CAS No. :18742-02-4 MDL No. :MFCD00003216
Formula : C5H9BrO2 Boiling Point : -
Linear Structure Formula :C3H5O2CH2CH2Br InChI Key :GGZQLTVZPOGLCC-UHFFFAOYSA-N
M.W : 181.03 Pubchem ID :87776
Synonyms :

Calculated chemistry of [ 18742-02-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.08
TPSA : 18.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.45
Solubility : 6.36 mg/ml ; 0.0352 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 19.6 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.62
Solubility : 4.33 mg/ml ; 0.0239 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 18742-02-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P210-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:2810
Hazard Statements:H227-H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18742-02-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 18742-02-4 ]

[ 18742-02-4 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 18742-02-4 ]
  • [ 116332-54-8 ]
  • [ 116332-55-9 ]
  • 2
  • [ 18742-02-4 ]
  • [ 51304-61-1 ]
  • 4-(4-chlorophenyl)-1-<3,3-(ethylenedioxy)propyl>-1,2,5,6-tetrahydropyridine [ No CAS ]
  • 3
  • [ 18742-02-4 ]
  • [ 192945-49-6 ]
  • 1-(2-[1,3]dioxolan-2-yl-ethyl)-1<i>H</i>-indazole-4-carboxylic acid methyl ester [ No CAS ]
  • 5
  • [ 18742-02-4 ]
  • NH2NH2.H2O [ No CAS ]
  • Bu4N+HSO4- [ No CAS ]
  • [ 1074-82-4 ]
  • [ 5754-35-8 ]
YieldReaction ConditionsOperation in experiment
73% In ethanol; toluene; A) 2-(2-Aminoethyl)-1,3-dioxolane A suspension of 50 g of 2-(2-bromoethyl)-1,3-dioxolane (product known in literature, CAS RN = 5754-35-8) (0.27 mL, 32.5 mol), 62.5 g of potassium phthalimide (0.34 mol), 9.16 g of Bu4N+HSO4- (0.027 mol) in 150 ml of toluene was heated to 100C and under N2 stream for 3 h. After cooling to room temperature, the mixture was filtered and evaporated to dryness. By crystallization of the residue from abs. EtOH the phthalimido derivative was obtained. A solution of 58.5 g of NH2NH2.H2O (1.17 ml; 56.8 mol), 64.36 g of phthalimido derivative (0.26 mol) in 2 l of abs. EtOH was heated to reflux under N2 stream for 2.5 h. After cooling to 0C, the precipitated phthalhydrazide was filtered through a sintered funnel. By evaporation of the filtrate to dryness, 23.26 g of the desired product (0.198 mol) were obtained. Yield: 73% The 1H-NMR, 13C-NMR, IR and MS spectra are consistent with the indicated structure.
  • 6
  • [ 18742-02-4 ]
  • [ 50820-65-0 ]
  • [ 1318759-48-6 ]
YieldReaction ConditionsOperation in experiment
86% With dichloro bis(acetonitrile) palladium(II); potassium hydrogencarbonate; norbornene; In N,N-dimethyl acetamide; water; at 70℃; for 14h;Schlenk technique; Inert atmosphere; General procedure: A 50-mL Schlenk flask equipped with a magnetic stirring bar and a rubber septum was charged with 1H-indole substrate 1 (1.00 mmol), norbornene (188 mg, 2.00 mmol), the base [K2CO3 (276 mg, 2.00mmol), KHCO3 (300 mg, 3.00 mmol), or K2HPO4 (522 mg, 3.00mmol) as indicated], and PdCl2(MeCN)2 (25.9 mg, 0.100 mmol). A 0.5 M solution of H2O in DMA (5 mL) was added. The alkyl bromide 2 (2.00 mmol) was then added from a syringe, and the resulting mixture was degassed by three freeze-pump-thaw cycles with liquid nitrogen under high vacuum. The flask was then placed in an oil bath preheated to 70 C or 90 C, as indicated, and the mixture was stirred vigorously under balloon pressure of argon. Upon completion of the reaction (TLC), the mixture was cooled to r.t., diluted with Et2O (30 mL), and filtered. The filtrate was concentrated in arotary evaporator (60 C water bath, 8-10 mbar) to remove the Et2O and most of the DMA. The residue was purified directly by flash column chromatography [silica gel (dry loading)] to give the alkylation product 3.
  • 7
  • [ 18742-02-4 ]
  • [ 610791-05-4 ]
  • C15H25NO6 [ No CAS ]
  • 8
  • [ 18742-02-4 ]
  • [ 5470-65-5 ]
  • C11H12BrNO5 [ No CAS ]
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