SNIPER(ABL)-024 | CAS 2222355-77-1 | AnyMole

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HIT212080539

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HIT212080539

HIT ID:HIT212080539
Cas No:2222355-77-1
常用名:SNIPER(ABL)-024
IUPAC:N-[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)ethyl]-3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
IUPAC:N-[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)ethyl]-3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
InChI key:WDQUTOHXUGVTJQ-WUSNILEASA-N

分子式:C52H61F3N8O9S
分子量:1031.16
氢键供体数 (HBD):4
氢键受体数 (HBA):14
LogP:7.787124
SMILES:CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCOCCNC(=O)c2cccc(c2)-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
SMILES:CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCOCCNC(=O)c2cccc(c2)-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1

SNIPER(ABL)-024, conjugating GNF5 (ABL inhibitor) to LCL161 derivative (IAP ligand) with a linker, induces the reduction of BCR-ABL protein with a DC50 of 5μM[1].

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