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[ CAS No. 110-52-1 ] {[proInfo.proName]}

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Chemical Structure| 110-52-1
Chemical Structure| 110-52-1
Structure of 110-52-1 * 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

Purchased from AmBeed: ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; 98-98-6 ; ;

Product Details of [ 110-52-1 ]

CAS No. :110-52-1 MDL No. :MFCD00000261
Formula : C4H8Br2 Boiling Point : -
Linear Structure Formula :(CH2CH2Br)2 InChI Key :ULTHEAFYOOPTTB-UHFFFAOYSA-N
M.W : 215.91 Pubchem ID :8056
Synonyms :
Chemical Name :1,4-Dibromobutane

Calculated chemistry of [ 110-52-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.08
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 2.96
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 2.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.637 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.7 mg/ml ; 0.00787 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.133 mg/ml ; 0.000617 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.8

Safety of [ 110-52-1 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338 UN#:2922
Hazard Statements:H301-H315-H318-H335-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 110-52-1 ]

* 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.

  • Upstream synthesis route of [ 110-52-1 ]
  • Downstream synthetic route of [ 110-52-1 ]

[ 110-52-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 110-52-1 ]
  • [ 1123-40-6 ]
  • [ 20980-22-7 ]
  • [ 83928-76-1 ]
Reference: [1] Archiv der Pharmazie, 1992, vol. 325, # 5, p. 313 - 315
  • 2
  • [ 110-52-1 ]
  • [ 591-19-5 ]
  • [ 219928-13-9 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 27, p. 8700 - 8703
[2] Synthetic Communications, 2012, vol. 42, # 17, p. 2512 - 2525
[3] Chemical Communications, 2018, vol. 54, # 50, p. 6939 - 6942
[4] Chemistry - A European Journal, 2018, vol. 24, # 52, p. 13778 - 13782
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