N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide

Base Information

• Chemical Name: N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
• CAS No.: 53501-41-0
• Molecular Formula: C14H10ClN3O4S
• Molecular Weight: 351.77
• European Community (EC) Number: 694-704-0
• DSSTox Substance ID: DTXSID20394812
• Nikkaji Number: J3.401.398E
• Wikidata: Q72501099
• ChEMBL ID: CHEMBL3596523
• Mol file: 53501-41-0.mol

Synonyms:53501-41-0;PIT 1;PIT-1;N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide;PIT1;N-[[(3-Chloro-2-hydroxy-5-nitrophenyl)amino]thioxomethyl]benzamide;N-[[(3-Chloro-2-hydroxy-5-nitrophenyl)amino]thioxomethyl]-benzamide;CBMicro_008144;SCHEMBL9289577;CHEMBL3596523;DTXSID20394812;BDBM112784;BCP27689;SMSF0006015;STL043906;AKOS005697387;AKOS040745299;CB11049;US8628961, PIT-1;BIM-0008258.P001;HY-103224;CS-0025315;FT-0756123;N-[(3-chloro-2-hydroxy-5-nitro-phenyl)carbamothioyl]benzamide;Benzamide, N-[[(3-chloro-2-hydroxy-5-nitrophenyl)amino]thioxomethyl]-

Chemical Property of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide

Chemical Property:

• PSA: 139.27000
• Density: 1.592
• LogP: 4.06770
• Storage Temp.: Store at +4°C
• Solubility.: DMSO: ≥14mg/mL
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 351.0080547
• Heavy Atom Count: 23
• Complexity: 467

Purity/Quality:

≥99% by HPLC ^*data from raw suppliers

PIT 1 ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,N
• Statements: 22-50
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C(=CC(=C2)[N+](=O)[O-])Cl)O
• Description: PtdIns-(3,4,5)-P3 (PIP3) serves as an anchor for the binding of signal transduction proteins bearing pleckstrin homology (PH) domains such as phosphatidylinositol 3-kinase (PI3K) or PTEN. Protein binding to PIP3 is important for cytoskeletal rearrangement and membrane trafficking and initiates an intricate signaling cascade that has been implicated in cancer. PIT-1 is a selective nonphosphoinositide inhibitor that specifically disrupts PIP3/Akt PH domain binding with an IC50 value of 31 μM. PIT-1 suppresses PI3K-PDK1-Akt-dependent phosphorylation, which has been shown to reduce cell viability and induce apoptosis in PTEN-deficient U87MG glioblastoma cells (IC50 = 37 μM).
• Uses: PIT 1 is an apoptosis inducing selective PIP3 antagonist.

Technology Process of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide

There total 1 articles about N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide 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: 58.0%

→ PIT-1 (53501-41-0)

Guidance literature:

In acetone; at 20 ℃; for 3.08333h; Reflux;

Refernces