MS436

Base Information

• Chemical Name: MS436
• CAS No.: 1395084-25-9
• Molecular Formula: C18H17N5O3S
• Molecular Weight: 383.431
• Mol file: 1395084-25-9.mol

Synonyms:MS436;4-[(1E)-2-(2-Amino-4-hydroxy-5-methylphenyl)diazenyl]-N-2-pyridinylbenzenesulfonamide;4-[(1E)-2-(2-Amino-4-hydroxy-5-methylphenyl)diazenyl]-N-2-pyridinylbenzenesulfonamide MS436;MS436 4-[(1E)-2-(2-Amino-4-hydroxy-5-methylphenyl)diazenyl]-N-2-pyridinylbenzenesulfonamide;MS 436, >=98%

Chemical Property of MS436

Chemical Property:

• Boiling Point: 673.7±65.0 °C(Predicted)
• PKA: 9.25±0.36(Predicted)
• PSA: 134.92000
• Density: 1.42±0.1 g/cm3(Predicted)
• LogP: 3.94900
• Solubility.: insoluble in H2O; insoluble in EtOH; ≥19.15 mg/mL in DMSO

Purity/Quality:

99%, ^*data from raw suppliers

4-[(1E)-2-(2-Amino-4-hydroxy-5-methylphenyl)diazenyl]-N-2-pyridinylbenzenesulfonamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Description: MS436, through a set of water-mediated interactions, exhibits low nanomolar affinity (estimated Ki of 30-50 nM) with preference for the first bromodomain over the second. MS436 effectively blocks BRD4 transcriptional activity in lipopolysaccharide-induced production of both nitric oxide and IL-6 in mouse macrophages (IC50 values are 3.8 and 4.9 ?M, respectively). MS436 represents a new class of bromodomain inhibitors and will facilitate further investigation of the biological functions of the two bromodomains of BRD4 in gene expression.
• Uses: MS 436 is a potent bromodomain inhibitor, binding to BRD4 and more tightly to subdomain BD1 than BD2. These domains play a key role in inflammatory gene expression, mitosis and viral/host interaction. Applications involving innhibition of bromodomains include decrease in cell proliferation for leukemia and destruction of tumor cells.

Technology Process of MS436

There total 5 articles about MS436 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 14.0%

sulphapyridine (144-83-2) + amino-4 hydroxy-2 toluene (2835-95-2) → (E)-4-((2-amino-4-hydroxy-5-methylphenyl)diazenyl)-N-(pyridin-2-yl)benzenesulfonamide (1395084-25-9)

Guidance literature:

sulphapyridine; With hydrogenchloride; In methanol; water; acetonitrile; at -2 - 0 ℃; for 0.0833333h;

With isopentyl nitrite; In methanol; water; acetonitrile; at 0 ℃; for 0.166667h; Inert atmosphere;

amino-4 hydroxy-2 toluene; With potassium carbonate; In methanol; water; acetonitrile; at 0 - 5 ℃; for 1.25h; Inert atmosphere;

Reference yield:

N-acetylsulfapyridine (19077-98-6) → (E)-4-((2-amino-4-hydroxy-5-methylphenyl)diazenyl)-N-(pyridin-2-yl)benzenesulfonamide (1395084-25-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydroxide

2.1: hydrogenchloride / methanol; acetonitrile / 0.25 h / 0 °C

2.2: 0 - 20 °C / Inert atmosphere

2.3: 0 - 20 °C / pH 8 - 10 / Inert atmosphere

With hydrogenchloride; sodium hydroxide; In methanol; acetonitrile;

DOI:10.1021/jm401334s

Reference yield:

4-Nitrobenzenesulfonyl chloride (98-74-8) → (E)-4-((2-amino-4-hydroxy-5-methylphenyl)diazenyl)-N-(pyridin-2-yl)benzenesulfonamide (1395084-25-9)

Guidance literature:

Multi-step reaction with 3 steps

1.1: dichloromethane / 0 - 20 °C

2.1: iron; ammonium chloride / methanol; water / 4 h / 70 °C

3.1: hydrogenchloride / methanol; acetonitrile / 0.25 h / 0 °C

3.2: 0 - 20 °C / Inert atmosphere

3.3: 0 - 20 °C / pH 8 - 10 / Inert atmosphere

With hydrogenchloride; iron; ammonium chloride; In methanol; dichloromethane; water; acetonitrile;

DOI:10.1021/jm401334s

upstream raw materials:

sulphapyridine

amino-4 hydroxy-2 toluene

N-acetylsulfapyridine

4-Nitrobenzenesulfonyl chloride

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