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[ CAS No. 486-74-8 ] {[proInfo.proName]}

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Chemical Structure| 486-74-8
Chemical Structure| 486-74-8
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Product Citations

Product Citations

Kim, Ho Young ; Lee, Ji Youn ; Hsieh, Chia-Ju , et al. DOI: PubMed ID:

Abstract: Previous studies have confirmed that the binding of D3?receptor antagonists is competitively inhibited by endogenous dopamine despite excellent binding affinity for D3?receptors. This result urges the development of an alternative scaffold that is capable of competing with dopamine for binding to the D3?receptor. Herein, an SAR study was conducted on metoclopramide that incorporated a flexible scaffold for interaction with the secondary binding site of the D3?receptor. The alteration of benzamide substituents and secondary binding fragments with aryl carboxamides resulted in excellent D3?receptor affinities (Ki = 0.8–13.2 nM) with subtype selectivity to the D2?receptor ranging from 22- to 180-fold. The β-arrestin recruitment assay revealed that?21c?with 4-(pyridine-4-yl)benzamide can compete well against dopamine with the highest potency (IC50?= 1.3 nM). Computational studies demonstrated that the high potency of?21c?and its analogs was the result of interactions with the secondary binding site of the D3?receptor. These compounds also displayed minimal effects for other GPCRs except moderate affinity for 5-HT3?receptors and TSPO. The results of this study revealed that a new class of selective D3?receptor antagonists should be useful in behavioral pharmacology studies and as lead compounds for PET radiotracer development.

Keywords: D3 receptor antagonists ; metoclopramide ; bitopic ligand ; β-arrestin recruitment assay ; computational chemistry

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Product Details of [ 486-74-8 ]

CAS No. :486-74-8 MDL No. :MFCD00006782
Formula : C10H7NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VQMSRUREDGBWKT-UHFFFAOYSA-N
M.W : 173.17 Pubchem ID :10243
Synonyms :
Chemical Name :Quinoline-4-carboxylic acid

Calculated chemistry of [ 486-74-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.7
TPSA : 50.19 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.71
Solubility : 3.4 mg/ml ; 0.0196 mol/l
Class : Very soluble
Log S (Ali) : -1.08
Solubility : 14.3 mg/ml ; 0.0827 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.147 mg/ml ; 0.000851 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.06

Safety of [ 486-74-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 486-74-8 ]

* 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 [ 486-74-8 ]

[ 486-74-8 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 4363-93-3 ]
  • [ 6281-32-9 ]
  • [ 486-74-8 ]
  • 2
  • [ 5467-57-2 ]
  • [ 486-74-8 ]
  • 3
  • [ 64-17-5 ]
  • [ 486-74-8 ]
  • [ 10447-29-7 ]
  • 4
  • [ 5319-77-7 ]
  • [ 486-74-8 ]
  • quinoline-4-carboxylic acid (5-methylsulfanyl-[1,3,4]thiadiazol-2-yl)-amide [ No CAS ]
  • 6
  • [ 1005-38-5 ]
  • [ 486-74-8 ]
  • N-(6-chloro-2-(methylthio)pyrimidine-4-one)quinoline-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
11% With pyridine; trichlorophosphate; at 80℃; for 1h; Quinoline-4-carboxylic acid (36.4 mg, 0.226 mmol),3-chloro-5-(methylthio)benzene amine (50.0 mg, 0.205 mmol)and POCl3 (34.6 mg, 0.226 mmol)Dissolved in pyridine (1 mL)and stirred at 80°C for 1 hour. Thin film chromatography (TLC) in verifying, new spot the system is moved, and adding water to the composition, a reaction mixture of a, die chloro methane at extracted times 2. The organic layer extracted are dried, using magnesium sulfate, after, concentrating it under reduced pressure, organic for extract of moisture MgSO4removal of filtering the concentrate and a thin silica gel fraction is concentrated to after chromatography (preparative TLC, n/ethyl acetate = 1/1-hexanediol) for purifying the white solid thereby, a desired compound (11percent) is obtained.
11% With pyridine; trichlorophosphate; at 80℃; for 1h; quinoline-4-carboxylic acid ( 36.4 mg , 0.226 mmol ) ,6-chloro-2-(methylsulfanyl)pyrimidin-4-amine( 50.0 mg , 0.205 mmol ) and POCl3 ( 34.6 mg , 0.226 mmol ) in pyridine (1 mL) and stirred at 80°C for 1 hour. When the thin film check chromatography (TLC), when a new spot is confirmed , water was added to the reaction mixture twice with dichloromethane It was extracted . The extracted organic layer was dried using magnesium sulfate, and then concentrated under reduced pressure , the water content of the organic extractAfter removing MgSO4 by filtration and then concentrated by preparative silica gel thin layer chromatography ( preparative TLC , ethyl acetate/ N- hexane = 1/ 1) to obtain the title compound ( 11percent) as a white solid
11% With pyridine; trichlorophosphate; at 80℃; for 1h; Quinoline-4-carboxylic acid (36.4 mg, 0.226 mmol),3-chloro-5 - (methylthio) benzene amine (50.0 mg, 0.205 mmol) and POCl3 (34.6 mg, 0.226 mmol), pyridine (1 mL) was dissolved in, 80 was stirred for 1 hour dongan. When thin layer chromatography (TLC) check when, a new spot is confirmed, water was added to the reaction mixture, and extracted twice with dichloromethane. And the extracted organic layer was dried using magnesium sulfate, vacuum concentrated and, after the water was removed by filtration of the organic extract over MgSO4 and concentrated by silica gel preparative thin layer chromatography (preparative TLC, ethyl acetate / n- hexane = l / l ) to give to give the title compound (11percent) of a white solid.
  • 7
  • [ 1005-38-5 ]
  • [ 486-74-8 ]
  • N-(6-(3-aminophenyl)-2-(methylthio)pyrimidine-4-one)quinoline-4-carboxamide [ No CAS ]
  • 8
  • [ 486-74-8 ]
  • [ 6281-32-9 ]
YieldReaction ConditionsOperation in experiment
54.39% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0℃; for 3h; To a stirred solution of quinoline-4-carboxylic acid (1 g, 5.77 mmol, 1 equiv.) in THF (15 mL) was added LiAlH4(0.3 g, 8.66 mmol, 1.5 equiv). The resulting mixture was stirred for 3 h at 0 degrees Celsius. The resulting mixture was concentrated under reduced pressure. This resulted in quinolin-4-ylmethanol(500 mg, 54.39%) as a yellow solid
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