Name: STAT3 degrader-1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220912216
Cas No:2497585-16-5
常用名:STAT3 degrader-1
IUPAC:[(2-{[(5S,8S,10aR)-8-{[(1S)-3-carbamoyl-1-{[(2S)-1-(4-{4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]but-3-yn-1-yl}piperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl}propyl]carbamoyl}-3-(2,2-difluoroethyl)-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1-benzothiophen-5-yl)difluoromethyl]phosphonic acid
IUPAC:[(2-{[(5S,8S,10aR)-8-{[(1S)-3-carbamoyl-1-{[(2S)-1-(4-{4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]but-3-yn-1-yl}piperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl}propyl]carbamoyl}-3-(2,2-difluoroethyl)-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1-benzothiophen-5-yl)difluoromethyl]phosphonic acid
InChI key:InChIKey=HEGRPSIHNBEQPA-ZQPSHTOASA-N

分子式:C58H63F5N9O12PS
分子量:1236.22
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC(F)F)CC2)NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CCC#Cc2cccc3C(=O)N(Cc23)C2CCC(=O)NC2=O)CC1
SMILES:[H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC(F)F)CC2)NC(=O)c1cc2cc(ccc2s1)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(CCC#Cc2cccc3C(=O)N(Cc23)C2CCC(=O)NC2=O)CC1

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