Lopinavir Metabolite M-3/M-4 - CAS 221553-72-6
Molecular Formula:
C37H48N4O6
Molecular Weight:
644.813
COA:
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Purity:
95%
Synonyms:
(αS,​4R)​-N-​[(1S,​3S,​4S)​-​4-​[[2-​(2,​6-​dimethylphenoxy)​acetyl]​amino]​-​3-​hydroxy-​5-​phenyl-​1-​(phenylmethyl)​pentyl]​tetrahydro-​4-​hydroxy-​α-​(1-​methylethyl)​-​2-​oxo-1(2H)​-​Pyrimidineacetamide​
MSDS:
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Boiling Point:
957.204ºC at 760 mmHg
Density:
1.2 g/cm3
InChIKey:
HECSHMHYHYDFLR-SWOJEPDRSA-N
InChI:
InChI=1S/C37H48N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t29?,30?,31-,32?,34-/m0/s1
Canonical SMILES:
CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCC(NC4=O)O)O
1.In vitro metabolism of the HIV-1 protease inhibitor ABT-378: species comparison and metabolite identification.
Kumar GN1, Jayanti V, Lee RD, Whittern DN, Uchic J, Thomas S, Johnson P, Grabowski B, Sham H, Betebenner D, Kempf DJ, Denissen JF. Drug Metab Dispos. 1999 Jan;27(1):86-91.
HIV protease inhibitor ABT-378 (ABT-378) was metabolized very extensively and rapidly by liver microsomes from mouse, rat, dog, monkey, and humans. The rates of NADPH-dependent metabolism of ABT-378 ranged from 2.39 to 9.80 nmol.mg microsomal protein-1.min-1, with monkey liver microsomes exhibiting the highest rates of metabolism. ABT-378 was metabolized to 12 metabolites (M-1 to M-12), which were characterized by mass and NMR spectroscopy. The metabolite profile of ABT-378 in liver microsomes from all five species was similar, except that the mouse liver microsomes did not form M-9, a minor secondary metabolite. The predominant site of metabolism was the cyclic urea moiety of ABT-378. In all five species, the major metabolites were M-1 (4-oxo-ABT-378) and M-3 and M-4 (4-hydroxy-ABT-378). Metabolite M-2 (6-hydroxy-ABT-378) was formed by rodents at a faster rate than by dog, monkey, and human liver microsomes. Metabolites M-5 to M-8 were identified as monohydroxylated derivatives of ABT-378.
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