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Home Other Building Blocks Ro 48-8071 fumarate

Ro 48-8071 fumarate

CAS No.:
189197-69-1
Catalog Number:
AG002I1C
Molecular Formula:
C27H31BrFNO6
Molecular Weight:
564.4405
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
50mg
95%
In Stock USA
United States
$132
- +
250mg
95%
In Stock USA
United States
$430
- +
Product Description
Catalog Number:
AG002I1C
Chemical Name:
Ro 48-8071 fumarate
CAS Number:
189197-69-1
Molecular Formula:
C27H31BrFNO6
Molecular Weight:
564.4405
MDL Number:
MFCD05865242
IUPAC Name:
(4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;(E)-but-2-enedioic acid
InChI:
InChI=1S/C23H27BrFNO2.C4H4O4/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18;5-3(6)1-2-4(7)8/h3,8-13,17H,1,4-7,14-16H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
XCYAYLWZCRGKDS-WLHGVMLRSA-N
SMILES:
OC(=O)/C=C/C(=O)O.C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C
Properties
Complexity:
587  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
563.132g/mol
Formal Charge:
0
Heavy Atom Count:
36  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
564.448g/mol
Monoisotopic Mass:
563.132g/mol
Rotatable Bond Count:
14  
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
Title Journal
Cytotoxic effects of combination of oxidosqualene cyclase inhibitors with atorvastatin in human cancer cells. Journal of medicinal chemistry 20120614
Oxidosqualene cyclase from Saccharomyces cerevisiae, Trypanosoma cruzi, Pneumocystis carinii and Arabidopsis thaliana expressed in yeast: a model for the development of novel antiparasitic agents. Bioorganic & medicinal chemistry letters 20090201
Synthesis and structure-activity studies of novel orally active non-terpenoic 2,3-oxidosqualene cyclase inhibitors. Journal of medicinal chemistry 20030717
Properties