SNIPER(ABL)-044 | AnyMole

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HIT212080541

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HIT212080541

HIT ID:HIT212080541
Cas No:
常用名:SNIPER(ABL)-044
IUPAC:3-(2-{2-[2-(2-{2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanamido]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-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanamido]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:QRGLWQMXPLDUPI-XMNZJGRJSA-N

分子式:C51H64F3N9O8S
分子量:1020.18
氢键供体数 (HBD):6
氢键受体数 (HBA):13
LogP:5.4753623
SMILES:CCN1CCN(Cc2ccc(NC(=O)c3cccc(c3)-c3ccc4nc(NC(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc5ccccc5)sc4n3)cc2C(F)(F)F)CC1
SMILES:CCN1CCN(Cc2ccc(NC(=O)c3cccc(c3)-c3ccc4nc(NC(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc5ccccc5)sc4n3)cc2C(F)(F)F)CC1

SNIPER(ABL)-044, conjugating HG-7-85-01 (ABL inhibitor) to Bestatin (IAP ligand) with a linker, induces the reduction of BCR-ABL protein with a DC50 of 10 μM[1].

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