Name: PROTAC ERα Degrader-2
Rating: 5 (10 reviews)

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HIT ID:HIT212080509
Cas No:1351169-29-3
常用名:PROTAC ERα Degrader-2
IUPAC:(2S)-N-[2-(2-{2-[2-({[(1E,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ylidene]amino}oxy)acetamido]ethoxy}ethoxy)ethyl]-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanamide
IUPAC:(2S)-N-[2-(2-{2-[2-({[(1E,3aS,3bR,9bS,11aS)-7-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ylidene]amino}oxy)acetamido]ethoxy}ethoxy)ethyl]-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido]-4-methylpentanamide
InChI key:MMDOSMHAAYKBET-UTCZBAMKSA-N

分子式:C42H61N5O8
分子量:763.977
氢键供体数 (HBD):6
氢键受体数 (HBA):10
LogP:3.799831
SMILES:[H][C@@]12CC\C(=N/OCC(=O)NCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
SMILES:[H][C@@]12CC\C(=N/OCC(=O)NCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]

PROTAC ERα Degrader-2 comprises a cIAP1 ligand binding group, a linker and an estrogen receptor α (ERα) binding group. PROTAC ERα Degrader-2 is an ERα degrader. Maximal ERα degradation at 30 μM concentration in human mammary tumor MCF7 cells. Degradation inducers based on cIAP1 are called specific and non-genetic IAP-dependent protein erasers (SNIPERs)[1].

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