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42521-82-4,MFCD17292545
Catalog No.:AA0071TD

42521-82-4 | IPA 3

Pack Size
Purity
Availability
Price(USD)
Quantity
  
5mg
98%
in stock  
$58.00   $41.00
- +
10mg
98%
in stock  
$100.00   $70.00
- +
50mg
≥95%
in stock  
$472.00   $330.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA0071TD
Chemical Name:
IPA 3
CAS Number:
42521-82-4
Molecular Formula:
C20H14O2S2
Molecular Weight:
350.4540
MDL Number:
MFCD17292545
SMILES:
Oc1ccc2c(c1SSc1c(O)ccc3c1cccc3)cccc2
Properties
Computed Properties
 
Complexity:
380  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0  
Rotatable Bond Count:
3  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
5.8  

Downstream Synthesis Route

[1]Warren;Smiles[JournaloftheChemicalSociety,1931,p.914,919]

[1]YakugakuZasshi/JournalofthePharmaceuticalSocietyofJapan,1953,vol.73,p.1083    Chem.Abstr.,1954,p.12053

[1]CurrentPatentAssignee:DUPONTDENEMOURSINC-US2216840,1938,AStevenson;Smiles[JournaloftheChemicalSociety,1930,p.1740,1744][JournaloftheChemicalSociety,1931,p.718,722]

[2]CurrentPatentAssignee:DUPONTDENEMOURSINC-US2216840,1938,AStevenson;Smiles[JournaloftheChemicalSociety,1930,p.1740,1744][JournaloftheChemicalSociety,1931,p.718,722]

42521-82-4   
1-(2-hydroxy-1naphthyldisulfanyl)-1-nitro-1<i>H</i>-naphthalen-2-one 

[1]Warren;Smiles[JournaloftheChemicalSociety,1931,p.1192,1195]

42521-82-4   
1,1'-dinitro-1<i>H</i>,1'<i>H</i>-1,1'-disulfanediyl-bis-naphthalen-2-one 

[1]Warren;Smiles[JournaloftheChemicalSociety,1931,p.1192,1195]

Literature

Title: Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.

Journal: ACS medicinal chemistry letters 20150709

Title: p21-Activated kinase 1 (Pak1) phosphorylates BAD directly at serine 111 in vitro and indirectly through Raf-1 at serine 112.

Journal: PloS one 20110101

Title: An allosteric kinase inhibitor binds the p21-activated kinase autoregulatory domain covalently.

Journal: Molecular cancer therapeutics 20090901

Title: An isoform-selective, small-molecule inhibitor targets the autoregulatory mechanism of p21-activated kinase.

Journal: Chemistry & biology 20080401

Title: Sustained ER Ca2+ depletion suppresses protein synthesis and induces activation-enhanced cell death in mast cells.

Journal: The Journal of biological chemistry 20020419

Title: Viaud J, et al. An allosteric kinase inhibitor binds the p21-activated kinase autoregulatory domain covalently. Mol Cancer Ther. 2009 Sep;8(9):2559-65.

Title: Flaiz C, et al. PAK kinase regulates Rac GTPase and is a potential target in human schwannomas. Exp Neurol. 2009 Jul;218(1):137-44.

Title: Deacon SW, et al. An isoform-selective, small-molecule inhibitor targets the autoregulatory mechanism of p21-activated kinase. Chem Biol. 2008 Apr;15(4):322-31.

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SDS
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Tags:42521-82-4 Molecular Formula|42521-82-4 MDL|42521-82-4 SMILES|42521-82-4 IPA 3
Catalog No.: AA0071TD
42521-82-4,MFCD17292545
42521-82-4 | IPA 3
Pack Size： 5mg
Purity： 98%
in stock
$58.00 $41.00
Pack Size： 10mg
Purity： 98%
in stock
$100.00 $70.00
Pack Size： 50mg
Purity： ≥95%
in stock
$472.00 $330.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA0071TD
Chemical Name: IPA 3
CAS Number: 42521-82-4
Molecular Formula: C20H14O2S2
Molecular Weight: 350.4540
MDL Number: MFCD17292545
SMILES: Oc1ccc2c(c1SSc1c(O)ccc3c1cccc3)cccc2
Properties
Complexity: 380  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 24  
Hydrogen Bond Acceptor Count: 4  
Hydrogen Bond Donor Count: 2  
Isotope Atom Count: 0  
Rotatable Bond Count: 3  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 5.8  
Downstream Synthesis Route
908094-01-9    42521-82-4    102442-70-6 

[1]Warren;Smiles[JournaloftheChemicalSociety,1931,p.914,919]

633-99-8    42521-82-4 

[1]YakugakuZasshi/JournalofthePharmaceuticalSocietyofJapan,1953,vol.73,p.1083    Chem.Abstr.,1954,p.12053

42521-82-4    29601-60-3 

[1]CurrentPatentAssignee:DUPONTDENEMOURSINC-US2216840,1938,AStevenson;Smiles[JournaloftheChemicalSociety,1930,p.1740,1744][JournaloftheChemicalSociety,1931,p.718,722]

[2]CurrentPatentAssignee:DUPONTDENEMOURSINC-US2216840,1938,AStevenson;Smiles[JournaloftheChemicalSociety,1930,p.1740,1744][JournaloftheChemicalSociety,1931,p.718,722]

42521-82-4   
1-(2-hydroxy-1naphthyldisulfanyl)-1-nitro-1<i>H</i>-naphthalen-2-one 

[1]Warren;Smiles[JournaloftheChemicalSociety,1931,p.1192,1195]

42521-82-4   
1,1'-dinitro-1<i>H</i>,1'<i>H</i>-1,1'-disulfanediyl-bis-naphthalen-2-one 

[1]Warren;Smiles[JournaloftheChemicalSociety,1931,p.1192,1195]

Literature fold

Title: Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.

Journal: ACS medicinal chemistry letters20150709

Title: p21-Activated kinase 1 (Pak1) phosphorylates BAD directly at serine 111 in vitro and indirectly through Raf-1 at serine 112.

Journal: PloS one20110101

Title: An allosteric kinase inhibitor binds the p21-activated kinase autoregulatory domain covalently.

Journal: Molecular cancer therapeutics20090901

Title: An isoform-selective, small-molecule inhibitor targets the autoregulatory mechanism of p21-activated kinase.

Journal: Chemistry & biology20080401

Title: Sustained ER Ca2+ depletion suppresses protein synthesis and induces activation-enhanced cell death in mast cells.

Journal: The Journal of biological chemistry20020419

Title: Viaud J, et al. An allosteric kinase inhibitor binds the p21-activated kinase autoregulatory domain covalently. Mol Cancer Ther. 2009 Sep;8(9):2559-65.

Title: Flaiz C, et al. PAK kinase regulates Rac GTPase and is a potential target in human schwannomas. Exp Neurol. 2009 Jul;218(1):137-44.

Title: Deacon SW, et al. An isoform-selective, small-molecule inhibitor targets the autoregulatory mechanism of p21-activated kinase. Chem Biol. 2008 Apr;15(4):322-31.

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