IRAK-1/4 Inhibitor

Base Information

• Chemical Name: IRAK-1/4 Inhibitor
• CAS No.: 509093-47-4
• Molecular Formula: C₂₀H₂₁N₅O₄
• Molecular Weight: 395.418
• European Community (EC) Number: 637-147-0
• DSSTox Substance ID: DTXSID50475143
• Nikkaji Number: J3.545.430F
• Wikidata: Q27078097
• Pharos Ligand ID: K3NWV8ZGDY3X
• ChEMBL ID: CHEMBL379787
• Mol file: 509093-47-4.mol

Synonyms:IRAK-1-4 Inhibitor I;509093-47-4;IRAK-1/4 Inhibitor;IRAK-1/4 Inhibitor I;N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamide;Interleukin-1 Receptor-Associated-Kinase-1/4 Inhibitor;CHEMBL379787;N-(1-(2-morpholinoethyl)-1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide;N-[1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl]-3-nitrobenzamide;N-(2-Morpholinylethyl)-2-(3-nitrobenzoylamido)-benzimidazole;IRAK-1-4 Inhibitor;IRAK1/4 Inhibitor I;D0I2FZ;MLS006010636;GTPL5990;SCHEMBL3600534;DTXSID50475143;QTCFYQHZJIIHBS-UHFFFAOYSA-N;HMS3229G05;HMS3263A20;HMS3744A07;1-(2-(4-Morpholinyl)ethyl)-2-(3-nitrobenzoylamino)benzimidazole;BCP16164;EX-A1254;Tox21_501049;BDBM50184706;MFCD09752602;s6598;AKOS026750497;Benzamide, N-[1-[2-(4-morpholinyl)ethyl]-1H-benzimidazol-2-yl]-3-nitro-;CCG-206760;CS-0704;LP01049;SDCCGSBI-0086683.P002;NCGC00186035-01;NCGC00186035-02;NCGC00186035-03;NCGC00186035-04;NCGC00186035-10;NCGC00261734-01;BS-17437;HY-13329;SMR001456469;Interleukin-1 Receptor-Associated-Kinase-1/4;J3.545.430F;F17398;IRAK-1/4 Inhibitor I, >=98% (HPLC), solid;Q27078097;N-[1-(2-morpholinoethyl)benzimidazol-2-yl]-3-nitro-benzamide;1-(2-(4-morpholinyl) ethyl)-2-(3-nitrobenzoylamino) benzimidazole;1-[2-(4-Morpholinyl)ethyl]-2-(3-nitrobenzoylamino)-1H-benzoimidazole;3-nitro-N-(1-(2-morpholin-4-yl-ethyl)-1H-benzoimidazol-2-yl)-benzamide;N-{1-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazol-2-yl}-3-nitrobenzamide

Chemical Property of IRAK-1/4 Inhibitor

Chemical Property:

• PKA: 11.54±0.43(Predicted)
• PSA: 108.70000
• Density: 1.41 g/cm³
• LogP: 3.37410
• Storage Temp.: 2-8°C
• Solubility.: DMSO: ≥5mg/mL
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 395.15935417
• Heavy Atom Count: 29
• Complexity: 580

Purity/Quality:

97% ^*data from raw suppliers

IRAK-1/4Inhibitor ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25-36/37/38
• Safety Statements: 26-36/37-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1COCCN1CCN2C3=CC=CC=C3N=C2NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
• Uses: IRAK-1/4 Inhibitor (interleukin-1 receptor-associated kinases) are important mediators in signal transduction of TIR family members. This regulation protects against the development of cancers and other diseases. IRAK-1/4 inhibitor I has been used in various studies to inhibit IRAK1 in hepatoma cell lines and head and neck squamous cell carcinoma (HNSCC) cell lines.

Technology Process of IRAK-1/4 Inhibitor

There total 4 articles about IRAK-1/4 Inhibitor 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:

3-nitro-N-(1H-benzoimidazol-2-yl)-benzamide (301675-24-1) + 4-(2-chloroethyl)morpholine hydrochride (3647-69-6) → IRAK-1/4 Inhibitor (509093-47-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; acetone;

Reference yield:

3-nitro-N-(1H-benzoimidazol-2-yl)-benzamide (301675-24-1) → IRAK-1/4 Inhibitor (509093-47-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; acetone;

DOI:10.1016/j.bmcl.2006.03.020

Reference yield:

1H-benzimidazol-2-amine (934-32-7) → IRAK-1/4 Inhibitor (509093-47-4)

Guidance literature:

Multi-step reaction with 2 steps

1: HBTU; HOBT; NMM / dimethylformamide

2: aq. K₂CO₃ / acetone; dimethylformamide

With 4-methyl-morpholine; potassium carbonate; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; In N,N-dimethyl-formamide; acetone;

DOI:10.1016/j.bmcl.2006.03.020

upstream raw materials:

3-nitro-N-(1H-benzoimidazol-2-yl)-benzamide

1H-benzimidazol-2-amine

1,2-diamino-benzene

4-(2-chloroethyl)morpholine hydrochride

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