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[ CAS No. 135042-17-0 ] {[proInfo.proName]}

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Chemical Structure| 135042-17-0
Chemical Structure| 135042-17-0
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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 [ 135042-17-0 ]

CAS No. :135042-17-0 MDL No. :MFCD09954932
Formula : C11H19NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :MZMNEDXVUJLQAF-JGVFFNPUSA-N
M.W : 245.27 Pubchem ID :6951201
Synonyms :
Chemical Name :(2R,4S)-1-tert-Butyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

Calculated chemistry of [ 135042-17-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.85
TPSA : 76.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 0.58
Log Po/w (WLOGP) : 0.15
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : -0.11
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 9.85 mg/ml ; 0.0402 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 4.36 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.27
Solubility : 131.0 mg/ml ; 0.535 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.36

Safety of [ 135042-17-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 135042-17-0 ]

* 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 [ 135042-17-0 ]
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