Name: SNIPER(ABL)-013
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212080442
Cas No:
常用名:SNIPER(ABL)-013
IUPAC:(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methyl-N-(2-{2-[2-(2-{[3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)phenyl]formamido}ethoxy)ethoxy]ethoxy}ethyl)pentanamide
IUPAC:(2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methyl-N-(2-{2-[2-(2-{[3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)phenyl]formamido}ethoxy)ethoxy]ethoxy}ethyl)pentanamide
InChI key:QPZIGDUURVIUPV-IJDZGJQBSA-N

分子式:C42H52F3N7O8
分子量:839.914
氢键供体数 (HBD):6
氢键受体数 (HBA):12
LogP:4.8917756
SMILES:CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1
SMILES:CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCCOCCOCCOCCNC(=O)c1cccc(c1)-c1cc(Nc2ccc(OC(F)(F)F)cc2)ncn1

SNIPER(ABL)-013, conjugating GNF5 (ABL inhibitor) to Bestatin (IAP ligand) with a linker, induces the reduction of BCR-ABL protein with a DC50 of 20 μM[1].

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