Hydrochloric Acid → CXCR4 antagonist 1

HRID 2332110Notes

Reaction equation

[C:1]([O:2][C:3](=[O:4])[N:7]([CH2:8][c:9]1[cH:10][cH:11][c:12]([CH2:15][N:16]([CH2:17][c:18]2[n:19]([CH3:23])[cH:20][cH:21][n:22]2)[CH2:24][c:25]2[nH:26][cH:27][cH:28][n:29]2)[cH:13][cH:14]1)[CH2:30][CH2:31][CH2:32][CH2:33][N:34]([CH2:35][CH2:36][CH3:37])[CH2:38][CH2:39][CH3:40])([CH3:5])([CH3:6])[CH3:41].[CH3:42][OH:43].[CH3:45][OH:46].[ClH:44]>>[NH:7]([CH2:8][c:9]1[cH:10][cH:11][c:12]([CH2:15][N:16]([CH2:17][c:18]2[n:19]([CH3:23])[cH:20][cH:21][n:22]2)[CH2:24][c:25]2[n:26][cH:27][cH:28][nH:29]2)[cH:13][cH:14]1)[CH2:30][CH2:31][CH2:32][CH2:33][N:34]([CH2:35][CH2:36][CH3:37])[CH2:38][CH2:39][CH3:40]

Participants

Reactant 3

HCID 313Hydrochloric Acid

HCID 887Methanol2×

HCID 11592205(4-dipropylamino-butyl)-(4-[[(1H-imidazol-2-ylmethyl)-(1-methyl-1H-imidazol-2-ylmethyl)-amino]-methyl]-benzyl)-carbamic acid t-butyl ester

Product 1

HCID 58801930CXCR4 antagonist 1

Sources & evidence

ORD record: ord-28bfe929844849ac83a4598783b98c8f
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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