Name: SNIPER(ABL)-019
Rating: 5 (10 reviews)

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HIT ID:HIT212080545
Cas No:
常用名:SNIPER(ABL)-019
IUPAC:N-(2-chloro-6-methylphenyl)-2-{[6-(4-{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]acetyl}piperazin-1-yl)-2-methylpyrimidin-4-yl]amino}-1,3-thiazole-5-carboxamide
IUPAC:N-(2-chloro-6-methylphenyl)-2-{[6-(4-{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]acetyl}piperazin-1-yl)-2-methylpyrimidin-4-yl]amino}-1,3-thiazole-5-carboxamide
InChI key:SKXVPICURZPVJG-YKQCETGNSA-N

分子式:C60H77ClN12O9S
分子量:1177.86
氢键供体数 (HBD):6
氢键受体数 (HBA):15
LogP:5.498495
SMILES:CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCOCCOCCOCC(=O)N1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1
SMILES:CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCOCCOCCOCC(=O)N1CCN(CC1)c1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1

SNIPER(ABL)-019, conjugating Dasatinib (ABL inhibitor) to MV-1 (IAP ligand) with a linker, induces the reduction of BCR-ABL protein with a DC50 of 0.3 μM[1].

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