Cgp-74588 → 2-{[2-(4-{4-[4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenylcarbamoyl]-benzyl}-piperazin-1-yl)-ethyl]-phenoxy-phosphinoyloxy}-propionic acid ethyl ester

반응식

[CH2:37]([CH3:38])[O:39][C:40]([CH:41]([CH3:42])[O:43][P:44](=[O:45])([O:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1)[CH2:53][CH:54]=[O:55])=[O:56].[CH3:1][c:2]1[c:3]([NH:24][c:25]2[n:26][cH:27][cH:28][c:29](-[c:31]3[cH:32][n:33][cH:34][cH:35][cH:36]3)[n:30]2)[cH:4][c:5]([NH:8][C:9]([c:10]2[cH:11][cH:12][c:13]([CH2:16][N:17]3[CH2:18][CH2:19][NH:20][CH2:21][CH2:22]3)[cH:14][cH:15]2)=[O:23])[cH:6][cH:7]1>>[CH3:1][c:2]1[c:3]([NH:24][c:25]2[n:26][cH:27][cH:28][c:29](-[c:31]3[cH:32][n:33][cH:34][cH:35][cH:36]3)[n:30]2)[cH:4][c:5]([NH:8][C:9]([c:10]2[cH:11][cH:12][c:13]([CH2:16][N:17]3[CH2:18][CH2:19][N:20]([CH2:54][CH2:53][P:44]([O:43][CH:41]([C:40]([O:39][CH2:37][CH3:38])=[O:56])[CH3:42])(=[O:45])[O:46][c:47]4[cH:48][cH:49][cH:50][cH:51][cH:52]4)[CH2:21][CH2:22]3)[cH:14][cH:15]2)=[O:23])[cH:6][cH:7]1

참가 물질

반응물 2

HCID 9869737Cgp-74588

HCID 724660092-[(2-Oxo-ethyl)-phenoxy-phosphinoyloxy]-propionic acid ethyl ester

생성물 1

HCID 725576762-{[2-(4-{4-[4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenylcarbamoyl]-benzyl}-piperazin-1-yl)-ethyl]-phenoxy-phosphinoyloxy}-propionic acid ethyl ester

출처 및 근거

ORD 기록: ord-52975f894f224b93b9d4baadccefa714
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D

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