Name: SNIPER(ABL)-033
Rating: 5 (10 reviews)

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HIT ID:HIT212080547
Cas No:2222354-18-7
常用名:SNIPER(ABL)-033
IUPAC:3-{2-[2-(2-{2-[2-(3-{2-[(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl}phenoxy)ethoxy]ethoxy}ethoxy)acetamido]-[1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
IUPAC:3-{2-[2-(2-{2-[2-(3-{2-[(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl}phenoxy)ethoxy]ethoxy}ethoxy)acetamido]-[1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
InChI key:NJCPVTOZWPVLBE-XOIMNWENSA-N

分子式:C61H73F3N10O9S2
分子量:1211.43
氢键供体数 (HBD):4
氢键受体数 (HBA):15
LogP:8.216192
SMILES:CCN1CCN(Cc2ccc(NC(=O)c3cccc(c3)-c3ccc4nc(NC(=O)COCCOCCOCCOc5cccc(c5)C(=O)c5csc(n5)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)sc4n3)cc2C(F)(F)F)CC1
SMILES:CCN1CCN(Cc2ccc(NC(=O)c3cccc(c3)-c3ccc4nc(NC(=O)COCCOCCOCCOc5cccc(c5)C(=O)c5csc(n5)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)sc4n3)cc2C(F)(F)F)CC1

SNIPER(ABL)-033, conjugating HG-7-85-01 (ABL inhibitor) to LCL161 derivative (IAP ligand) with a linker, induces the reduction of BCR-ABL protein with a DC50 of 0.3 μM[1].

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