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Duvelisib

CAS No.:
1201438-56-3
Catalog Number:
AG000QE2
Molecular Formula:
C22H17ClN6O
Molecular Weight:
416.8630
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$154
- +
10mg
99%
1 week
United States
$196
- +
50mg
99%
1 week
United States
$321
- +
100mg
99%
1 week
United States
$490
- +
Product Description
Catalog Number:
AG000QE2
Chemical Name:
Duvelisib
CAS Number:
1201438-56-3
Molecular Formula:
C22H17ClN6O
Molecular Weight:
416.8630
MDL Number:
MFCD15144635
IUPAC Name:
8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
InChI:
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChI Key:
SJVQHLPISAIATJ-ZDUSSCGKSA-N
SMILES:
Clc1cccc2c1c(=O)n(c(c2)[C@@H](Nc1ncnc2c1nc[nH]2)C)c1ccccc1
UNII:
610V23S0JI
Properties
Complexity:
668  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
416.115g/mol
Formal Charge:
0
Heavy Atom Count:
30  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
416.869g/mol
Monoisotopic Mass:
416.115g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
86.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1  
Literature
Title Journal
Compound Selectivity and Target Residence Time of Kinase Inhibitors Studied with Surface Plasmon Resonance. Journal of molecular biology 20170217
PI3K-δ and PI3K-γ inhibition by IPI-145 abrogates immune responses and suppresses activity in autoimmune and inflammatory disease models. Chemistry & biology 20131121
Properties