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1201438-56-3 | 1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-
CAS No: 1201438-56-3 Catalog No: AG000QE2 MDL No:MFCD15144635
Product Description
Catalog Number:
AG000QE2
Chemical Name:
1(2H)-Isoquinolinone, 8-chloro-2-phenyl-3-[(1S)-1-(9H-purin-6-ylamino)ethyl]-
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 |
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