Home Other Building Blocks 1303470-48-5
1303470-48-5,MFCD29472233
Catalog No.:AA009CFX

1303470-48-5 | KHK-IN-1 hydrochloride

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1mg
98%
1 week  
$267.00   $187.00
- +
5mg
98%
1 week  
$717.00   $502.00
- +
10mg
98%
1 week  
$1,193.00   $835.00
- +
50mg
98%
1 week  
$3,479.00   $2,435.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA009CFX
Chemical Name:
KHK-IN-1 hydrochloride
CAS Number:
1303470-48-5
Molecular Formula:
C21H27ClN8S
Molecular Weight:
459.0107
MDL Number:
MFCD29472233
SMILES:
CSc1ccccc1Nc1nc(nc2c1ncnc2NCC1CC1)N1CCNCC1.Cl
Properties
Computed Properties
 
Complexity:
543  
Covalently-Bonded Unit Count:
2  
Heavy Atom Count:
31  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
4  
Rotatable Bond Count:
7  

Downstream Synthesis Route

[1]Locationinpatent:bodytextMaryanoff,BruceE.;O'Neill,JohnC.;McComsey,DavidF.;Yabut,StephenC.;Luci,DianeK.;JordanJr.,AlfonzoD.;Masucci,JohnA.;Jones,WilliamJ.;Abad,MartaC.;Gibbs,AlanC.;Petrounia,Ioanna[ACSMedicinalChemistryLetters,2011,vol.2,#7,p.538-543]

[1]Maryanoff,BruceE.;O'Neill,JohnC.;McComsey,DavidF.;Yabut,StephenC.;Luci,DianeK.;JordanJr.,AlfonzoD.;Masucci,JohnA.;Jones,WilliamJ.;Abad,MartaC.;Gibbs,AlanC.;Petrounia,Ioanna[ACSMedicinalChemistryLetters,2011,vol.2,#7,p.538-543]

[1]Maryanoff,BruceE.;O'Neill,JohnC.;McComsey,DavidF.;Yabut,StephenC.;Luci,DianeK.;JordanJr.,AlfonzoD.;Masucci,JohnA.;Jones,WilliamJ.;Abad,MartaC.;Gibbs,AlanC.;Petrounia,Ioanna[ACSMedicinalChemistryLetters,2011,vol.2,#7,p.538-543]

7164-43-4   
C21H26N8S*2ClH 

[1]ACSMedicinalChemistryLetters,2011,vol.2,p.538-543

[1]Maryanoff,BruceE.;O'Neill,JohnC.;McComsey,DavidF.;Yabut,StephenC.;Luci,DianeK.;JordanJr.,AlfonzoD.;Masucci,JohnA.;Jones,WilliamJ.;Abad,MartaC.;Gibbs,AlanC.;Petrounia,Ioanna[ACSMedicinalChemistryLetters,2011,vol.2,#7,p.538-543]

Literature

Title: Maryanoff BE, et al. Pyrimidinopyrimidine inhibitors of ketohexokinase: exploring the ring C2 group that interacts with Asp-27B in the ligand binding pocket. Bioorg Med Chem Lett. 2012 Aug 15;22(16):5326-9.

Title: Maryanoff BE, et al. Inhibitors of Ketohexokinase: Discovery of Pyrimidinopyrimidines with Specific Substitution that Complements the ATP-Binding Site. ACS Med Chem Lett. 2011 Apr 18;2(7):538-43.

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