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[ CAS No. 5394-18-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5394-18-3
Chemical Structure| 5394-18-3
Structure of 5394-18-3 * Storage: {[proInfo.prStorage]}

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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 [ 5394-18-3 ]

CAS No. :5394-18-3 MDL No. :MFCD00005905
Formula : C12H12BrNO2 Boiling Point : -
Linear Structure Formula :BrCH2CH2CH2CH2NC2O2C6H4 InChI Key :UXFWTIGUWHJKDD-UHFFFAOYSA-N
M.W : 282.13 Pubchem ID :93575
Synonyms :

Calculated chemistry of [ 5394-18-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.01
TPSA : 37.38 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0961 mg/ml ; 0.000341 mol/l
Class : Soluble
Log S (Ali) : -3.41
Solubility : 0.11 mg/ml ; 0.000391 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.53
Solubility : 0.00833 mg/ml ; 0.0000295 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.75

Safety of [ 5394-18-3 ]

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

Application In Synthesis of [ 5394-18-3 ]

* 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 [ 5394-18-3 ]

[ 5394-18-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 5394-18-3 ]
  • [ 51746-85-1 ]
  • [ 173838-67-0 ]
  • 2
  • [ 82771-60-6 ]
  • [ 5394-18-3 ]
  • [ 732239-09-7 ]
  • 3
  • [ 5394-18-3 ]
  • [ 33537-99-4 ]
  • [ 749841-25-6 ]
  • 4
  • aqueous sodium chloride [ No CAS ]
  • [ 5394-18-3 ]
  • [ 4591-55-3 ]
  • [ 97-51-8 ]
  • 5-nitro-2-(4-phthalimidobutoxy)benzaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium iodide; potassium carbonate; In N-methyl-acetamide; ethyl acetate; The <strong>[4591-55-3]dimethyl pyridine-3,5-dicarboxylate</strong> used as starting material was obtained as follows: A stirred mixture of 5-nitrosalicylaldehyde (8.36 g.), potassium carbonate (11.04 g.), potassium iodide (0.2 g.), N-(4-bromobutyl)phthalimide (15.6 g.) and dimethylformamide (120 ml.) was heated at 100 C. for 48 hours and then cooled to laboratory temperature. Saturated aqueous sodium chloride solution (1200 ml.) and ethyl acetate (300 ml.) were added and the mixture was shaken and filtered, the solid residue being retained. The layers of the filtrate were separated, the aqueous layer was extracted with ethyl acetate (200 ml.) and the combined ethyl acetate solutions were washed three times with saturated aqueous sodium chloride solution (100 ml. each time), dried over magnesium sulphate and evaporated to dryness. The combined residue and retained solid were crystallized from methanol and there was thus obtained 5-nitro-2-(4-phthalimidobutoxy)benzaldehyde, m.p. 145-148 C.
  • 5
  • [ 219599-99-2 ]
  • [ 5394-18-3 ]
  • C25H30F3N5O2 [ No CAS ]
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