Name: SNIPER(ABL)-058
Rating: 5 (10 reviews)

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HIT ID:HIT212080439
Cas No:2222354-61-0
常用名:SNIPER(ABL)-058
IUPAC:4-({4-[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)acetyl]piperazin-1-yl}methyl)-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
IUPAC:4-({4-[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)acetyl]piperazin-1-yl}methyl)-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
InChI key:TVHMRPZDSBFQBQ-INNJKCEPSA-N

分子式:C62H75N11O9S
分子量:1150.41
氢键供体数 (HBD):4
氢键受体数 (HBA):16
LogP:6.641923
SMILES:CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCOCC(=O)N2CCN(Cc3ccc(cc3)C(=O)Nc3ccc(C)c(Nc4nccc(n4)-c4cccnc4)c3)CC2)c1
SMILES:CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1cccc(OCCOCCOCCOCC(=O)N2CCN(Cc3ccc(cc3)C(=O)Nc3ccc(C)c(Nc4nccc(n4)-c4cccnc4)c3)CC2)c1

SNIPER(ABL)-058, conjugating Imatinib (ABL inhibitor) to LCL161 derivative (IAP ligand) with a linker, induces the reduction of BCR-ABL protein with a DC50 of 10 μM[1].

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