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Home Other Building Blocks Brigatinib

Brigatinib

CAS No.:
1197953-54-0
Catalog Number:
AG000PNJ
Molecular Formula:
C29H39ClN7O2P
Molecular Weight:
584.0924
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
100mg
95%
In Stock USA
United States
$170
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Product Description
Catalog Number:
AG000PNJ
Chemical Name:
Brigatinib
CAS Number:
1197953-54-0
Molecular Formula:
C29H39ClN7O2P
Molecular Weight:
584.0924
MDL Number:
MFCD29472221
IUPAC Name:
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
InChI:
InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
InChI Key:
AILRADAXUVEEIR-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC(CC1)N1CCN(CC1)C
UNII:
HYW8DB273J
Properties
Complexity:
835  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
583.259g/mol
Formal Charge:
0
Heavy Atom Count:
40  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
584.102g/mol
Monoisotopic Mass:
583.259g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
85.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6  
Literature
Title Journal
Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase. Journal of medicinal chemistry 20160526
Therapeutic strategies to overcome crizotinib resistance in non-small cell lung cancers harboring the fusion oncogene EML4-ALK. Proceedings of the National Academy of Sciences of the United States of America 20110503
Properties