R.C. Reynolds et al. / European Journal of Medicinal Chemistry 36 (2001) 237–242
241
(50 mg) at ambient conditions. Uptake of H2 (observed
by replacement with H2O in a gas buret) had stopped
after 6 h. The filtered solution was evaporated (final
conditions 1 mm, bath 25°C) to give 7 as a clear oil.
Further drying (1 mm over P2O5 at 23–25°C) brought
the oil to constant weight (670 mg, 100% yield), but it
proved to be hygroscopic under ambient conditions.
2H, CH2CH2CO), 3.58, 3.59 (2s, 6H, both CO2CH3),
3.81 (s, 2H, CH2N), 4.22 (q, 1H, NHCHCO), 6.52 (br s,
2H, NH2), 7.65 (d, 1H, CONH) overlapping with 7.0 (s,
2H, NH2), 8.71 (s, 1H C7–H).
6.1.2.2. N-[4-[[2,4-Diamino-6-pteridinyl)methyl]amino]-
bicyclo[2.2.2]octane-1-carbonyl]- -glutamic acid (1)
L
1
MS: m/z=327 (MH+). H-NMR: l=1.44, 1.70 (2m,
A stirred suspension of the ester 8 (90 mg, 0.18 mmol)
in H2O (1 mL) was treated with 1N NaOH (0.40 mL, 2.2
molar equiv.). Solution occurred within 20 min. After 20
h at 20–23°C, HPLC analysis showed complete conver-
sion to a single product. The solution was cooled in an
ice-H2O bath and carefully acidified to pH 4.4 using 1 N
HCl (0.4 mL) to cause 1 to precipitate as a pale yellow
solid. The mixture was kept in a refrigerator overnight
before the solid was collected and washed sparingly with
cold H2O; yield 56 mg (56%). MS: m/z=473 (MH+).
1H-NMR: l=1.6–2.0 (overlapping m, 14H; 1.70, 1.78
6H each, CH2 due to bicycloaliphatic ring), 1.85, 1.98
(2m, 2H, CHCH2CH2, nonequivalent), 2.34 (t, 2H,
CHCH2CH2), 3.58, 3.59 (2s, 6H, –CO2CH3), 4.20 (m,
1H, NHCHCH2), 7.62 (d, 1H, CONHCH). Anal.
(C16H26N2O5·H2O) C, H, N.
6.1.2. Alkylation of 6 with 7
6.1.2.1. N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]amino]-
bicyclo[2.2.2]octane-1-carbonyl]-L-glutamic acid dimethyl
ester (8)
cycloaliphatic CH2 over most of
m
due to
A solution of 6 (670 mg, 2.05 mmol) and 6-(bro-
momethyl)-2,4-pteridinediamine hydrobromide (7, 251
mg of 87% purity1, 0.650 mmol) in DMAc (10 mL) was
stirred at room temperature under N2 in a stoppered
flask wrapped in Al foil. After 48 h, silica gel (1.4 g of
60–200 mesh) was added, and the mixture was then
evaporated in vacuo (<1 mm, bath to 35°C) to a dry
yellow dispersion. The dispersion was pulverized and
dried further in vacuo (<1 mm over P2O5) before it was
placed atop a column (200 cm of 3 cm diameter) of
silica gel (230–400 mesh) that had been poured from
CHCl3–MeOH (9:1) containing concentrated NH4OH
(0.5% by volume). Elution by the same solvent system
afforded fractions homogeneous by TLC (Rf ꢀ0.5, 1:1
CHCl3–MeOH). Pure 8 obtained as a yellow solid on
evaporation of the pooled fractions weighed 100 mg
(20% yield). Because the yield was less than expected,
the column was extruded and divided into approximate
thirds. The middle and lower thirds were then extracted
by stirring with elution medium. Evaporation of the
filtered extract from the middle third gave 80 mg of 8
homogeneous by TLC and the lower third gave 25 mg
of essentially homogeneous 8. The total yield was 205
CH2CH2CO2H), 2.22 (m, 2H, CH2CH2CO2H), 3.9–4.2
(overlapping m, CH2NH and CHCH2), 6.64 (s, 2H,
NH2), 7.36 (d, 1H, CONH), 7.68, 7.80 (2 bs, 2H, NH2),
8.73 (s, 1H, C7-H). HPLC: single peak in gradient and
isocratic mode; respective retention times 2.28 and 5.80
min. Anal (C21H28N8O5·4.8H2O) C, H, N.
Acknowledgements
This work was supported by Public Health Service
grant no. CA25236 from the National Cancer Institute,
Department of Health and Human Services.
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