sales@angenesci.com
Login | Register
logo
Structures Search
Home Other Building Blocks R547

R547

CAS No.:
741713-40-6
Catalog Number:
AG00FC0X
Molecular Formula:
C18H21F2N5O4S
Molecular Weight:
441.4522
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥98%
1 week
United States
$193
- +
10mg
99%
1 week
United States
$321
- +
50mg
99%
1 week
United States
$1029
- +
Product Description
Catalog Number:
AG00FC0X
Chemical Name:
R547
CAS Number:
741713-40-6
Molecular Formula:
C18H21F2N5O4S
Molecular Weight:
441.4522
MDL Number:
MFCD09970629
IUPAC Name:
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
InChI:
InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
InChI Key:
JRNJNYBQQYBCLE-UHFFFAOYSA-N
SMILES:
COc1ccc(c(c1C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C)F)F
UNII:
T61871RKRI
Properties
Complexity:
701  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
441.128g/mol
Formal Charge:
0
Heavy Atom Count:
30  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
441.454g/mol
Monoisotopic Mass:
441.128g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
136A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Literature
Title Journal
Comprehensive analysis of kinase inhibitor selectivity. Nature biotechnology 20111030
Constitutive Smad linker phosphorylation in melanoma: a mechanism of resistance to transforming growth factor-β-mediated growth inhibition. Pigment cell & melanoma research 20110601
Activation state-dependent binding of small molecule kinase inhibitors: structural insights from biochemistry. Chemistry & biology 20101124
Personalized therapies in the cancer 'omics' era. Molecular cancer 20100101
Preclinical biomarkers for a cyclin-dependent kinase inhibitor translate to candidate pharmacodynamic biomarkers in phase I patients. Molecular cancer therapeutics 20090901
Discovery of [4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,3-difluoro-6- methoxyphenyl)methanone (R547), a potent and selective cyclin-dependent kinase inhibitor with significant in vivo antitumor activity. Journal of medicinal chemistry 20061102
In vitro and in vivo activity of R547: a potent and selective cyclin-dependent kinase inhibitor currently in phase I clinical trials. Molecular cancer therapeutics 20061101
Properties