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MK-2048

CAS No.:
869901-69-9
Catalog Number:
AG00GU4D
Molecular Formula:
C21H21ClFN5O4
Molecular Weight:
461.8739
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Product Description
Catalog Number:
AG00GU4D
Chemical Name:
MK-2048
CAS Number:
869901-69-9
Molecular Formula:
C21H21ClFN5O4
Molecular Weight:
461.8739
MDL Number:
MFCD22628847
IUPAC Name:
(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide
InChI:
InChI=1S/C21H21ClFN5O4/c1-4-26-8-10(2)28-16-14(18(29)17(28)21(26)32)20(31)27(25-15(16)19(30)24-3)9-11-5-6-13(23)12(22)7-11/h5-7,10,29H,4,8-9H2,1-3H3,(H,24,30)/t10-/m0/s1
InChI Key:
JSRREMIKIHJGAA-JTQLQIEISA-N
SMILES:
CCN1C[C@H](C)n2c(C1=O)c(O)c1c2c(nn(c1=O)Cc1ccc(c(c1)Cl)F)C(=O)NC
UNII:
LJ8U884TM5
Properties
Complexity:
828  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
461.127g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
461.878g/mol
Monoisotopic Mass:
461.127g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
Comparative antiviral activity of integrase inhibitors in human monocyte-derived macrophages and lymphocytes. Antiviral research 20111101
Physical trapping of HIV-1 synaptic complex by different structural classes of integrase strand transfer inhibitors. Biochemistry 20100928
Identification of novel mutations responsible for resistance to MK-2048, a second-generation HIV-1 integrase inhibitor. Journal of virology 20100901
Primary mutations selected in vitro with raltegravir confer large fold changes in susceptibility to first-generation integrase inhibitors, but minor fold changes to inhibitors with second-generation resistance profiles. Virology 20100705
Properties