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[ CAS No. 586-38-9 ] {[proInfo.proName]}

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Chemical Structure| 586-38-9
Chemical Structure| 586-38-9
Structure of 586-38-9 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Ramirez, Eduardo ; Min, Sehong ; Ganegamage, Susantha K. , et al. DOI: PubMed ID:

Abstract: Alzheimer's disease (AD) is a multifactorial, chronic neurodegenerative disease characterized by the presence of extracellular beta-amyloid (Abeta) plaques, intraneuronal neurofibrillary tangles (NFTs), activated microglial cells, and an inflammatory state (involving reactive oxygen species production) in the brain. NFTs are comprised of misfolded and hyperphosphorylated forms of the microtubule-binding protein tau. Interestingly, the trimeric form of the 2N4R splice isoform of tau has been found to be more toxic than the trimeric 1N4R isoform in neuron precursor cells. Few drug discovery programs have focused on specific tau isoforms. The present drug discovery project is centered on the anti-aggregation effect of a series of seventeen 4- or 5-aminoindole carboxamides on the 2N4R isoform of tau. The selection of the best compounds was performed using alpha-synuclein (alpha-syn). The anti-oligomer and -fibril activities of newly synthesized aminoindole carboxamide derivatives were evaluated with biophys. methods, such as thioflavin T fluorescence assays, photo-induced crosslinking of unmodified proteins, and transmission electron microscopy. To evaluate the reduction of inclusions and cytoprotective effects, M17D neuroblastoma cells expressing inclusion-forming alpha-syn were treated with the best amide representatives. The 4-aminoindole carboxamide derivatives exhibited a better anti-fibrillar activity compared to their 5-aminoindole counterparts. The amide derivatives 2, 8, and 17 exerted anti-oligomer and anti-fibril activities on alpha-syn and the 2N4R isoform of tau. At a concentration of 40 μM, compound 8 reduced inclusion formation in M17D neuroblastoma cells expressing inclusion-prone alphaSynuclein3K::YFP. Our results demonstrate the potential of 4-aminoindole carboxamide derivatives with regard to inhibiting the oligomer formation of alpha-syn and tau (2N4R isoform) for further optimization prior to pre-clin. studies.

Keywords: Alzheimer's disease ; Amide ; Alpha-synuclein ; Fibril ; Oligomer

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Product Details of [ 586-38-9 ]

CAS No. :586-38-9 MDL No. :MFCD00002499
Formula : C8H8O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XHQZJYCNDZAGLW-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :11461
Synonyms :

Calculated chemistry of [ 586-38-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.89
TPSA : 46.53 ?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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.716 mg/ml ; 0.0047 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.361 mg/ml ; 0.00237 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.0 mg/ml ; 0.0132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 586-38-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 586-38-9 ]

* 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 [ 586-38-9 ]

[ 586-38-9 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 586-38-9 ]
  • [ 88377-29-1 ]
  • 2
  • [ 586-38-9 ]
  • [ 54413-93-3 ]
  • 3
  • [ 586-38-9 ]
  • [ 1885-13-8 ]
  • 4
  • [ 201230-82-2 ]
  • [ 586-38-9 ]
  • [ 1885-13-8 ]
  • 5
  • [ 586-38-9 ]
  • [ 54413-93-3 ]
  • 2,6-diiodo-3-methoxy-benzoic acid [ No CAS ]
  • 6
  • [ 3537-14-2 ]
  • [ 586-38-9 ]
  • C13H10N4O3 [ No CAS ]
  • 7
  • [ 35418-07-6 ]
  • [ 586-38-9 ]
  • C18H19NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: To a solution of 3a (1 g) in ethanol was added Pd/C (5%, 0.1 g) and the mixture was stirred for 24 hrs at room temperature in a hydrogen atmosphere under atmospheric pressure. Insoluble matters were removed using Celite, and the filtrate was concentrated in vacuo to give the desired product 4a (0.76 g) as a yellow solid. To a solution of carboxylic acid (1 equiv) in CH2Cl2 (15 mL) at 0 C was added DMAP (1 equiv) and EDCI (1 equiv). The reaction mixture was stirred at 0 C for 45 minutes. At this time 4a (1 equiv) was added and the mixture was warmed to room temperature and stirred overnight. The resulting mixture was concentrated in vacuo, partitioned between 1.0 M HCl (20 ml) and ethyl acetate (3×20 mL). The combined organic layers were washed with brine (2 × 15 ml), dried over Na2SO4, filtered and concentrated in vacuo. The crude residue was purified by silica gel chromatograph using a mixture of petroleum ether/ethyl acetate (20 : 5, v/v) as eluent to afford the product as a white solid. To a solution of the obtained solid (1 equiv) in 2:3:1 THF/MeOH/H2O (18 ml) was added LiOH·H2O (1.5 equiv). After stirring at room temperature for 4 h, the volatiles were removed under reduced pressure. The residue was acidified with 1N hydrochloric acid solution, and then filtered and the filter cake was washed with 5 mL of water, dried in vacuum to afford a white powder. Recrystallization from 75% EtOH gave the desired compounds 2-17 as white solid.
  • 8
  • [ 30465-68-0 ]
  • [ 586-38-9 ]
  • 5-methoxy-N-(5-methoxyquinolin-8-yl)-2-(trifluoromethylthio)benzamide [ No CAS ]
  • 9
  • [ 30465-68-0 ]
  • [ 586-38-9 ]
  • 3-methoxy-N-(5-methoxyquinolin-8-yl)benzamide [ No CAS ]
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