2-[4-(6-Amino-hexyl)-piperazin-1-yl]-ethanol → 3-(2,5-Difluoro-4-methyl-benzyloxy)-5-(3-{6-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-hexyl}-ureido)-isothiazole-4-carboxylic Acid Amide

HRID 149799

반응식

HRID 149799 반응식
[NH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][N:37]1[CH2:38][CH2:39][N:40]([CH2:43][CH2:44][OH:45])[CH2:41][CH2:42]1.[c:1]1([O:2][C:8]([NH:9][c:10]2[c:11]([C:26]([NH2:27])=[O:28])[c:12]([O:15][CH2:16][c:17]3[c:18]([F:25])[cH:19][c:20]([CH3:24])[c:21]([F:23])[cH:22]3)[n:13][s:14]2)=[O:29])[cH:3][cH:4][cH:5][cH:6][cH:7]1>>[C:8]([NH:9][c:10]1[c:11]([C:26]([NH2:27])=[O:28])[c:12]([O:15][CH2:16][c:17]2[c:18]([F:25])[cH:19][c:20]([CH3:24])[c:21]([F:23])[cH:22]2)[n:13][s:14]1)(=[O:29])[NH:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][N:37]1[CH2:38][CH2:39][N:40]([CH2:43][CH2:44][OH:45])[CH2:41][CH2:42]1

참가 물질

3

반응물 2

HCID 185498642-[4-(6-Amino-hexyl)-piperazin-1-yl]-ethanolHCID 54330906[4-Carbamoyl-3-(2,5-difluoro-4-methyl-benzyloxy)-isothiazol-5-yl]carbamic acid phenyl ester

생성물 1

HCID 539966013-(2,5-Difluoro-4-methyl-benzyloxy)-5-(3-{6-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-hexyl}-ureido)-isothiazole-4-carboxylic Acid Amide

출처 및 근거

ORD 기록
ord-53aeee83844f42cfa75807fc7af6bbd7
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

연결된 노트

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