SNIPER(ABL)-047 | AnyMole

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HIT212080540

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HIT212080540

HIT ID:HIT212080540
Cas No:
常用名:SNIPER(ABL)-047
IUPAC:3-(2-{2-[2-(2-{2-[(2S)-2-{[(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]pyrrolidin-2-yl]formamido}-3,3-diphenylpropanamido]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)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]pyrrolidin-2-yl]formamido}-3,3-diphenylpropanamido]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:NGXYXIVUCDETCQ-LXFUJSLCSA-N

分子式:C67H82F3N11O9S
分子量:1274.52
氢键供体数 (HBD):6
氢键受体数 (HBA):14
LogP:7.587663
SMILES:CCN1CCN(Cc2ccc(NC(=O)c3cccc(c3)-c3ccc4nc(NC(=O)COCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C(c5ccccc5)c5ccccc5)sc4n3)cc2C(F)(F)F)CC1
SMILES:CCN1CCN(Cc2ccc(NC(=O)c3cccc(c3)-c3ccc4nc(NC(=O)COCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C(c5ccccc5)c5ccccc5)sc4n3)cc2C(F)(F)F)CC1

SNIPER(ABL)-047, conjugating HG-7-85-01 (ABL inhibitor) to MV-1 (IAP ligand) with a linker, induces the reduction of BCR-ABL protein with a DC50 of 2 μM[1].

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