Name: MAC-VC-PABC-ST7612AA1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT212668353
Cas No:
常用名:MAC-VC-PABC-ST7612AA1
IUPAC:N'-[(1S)-1-{[(1S)-4-(carbamoylamino)-1-{[4-({[(6S)-6-{[(2R)-5-oxopyrrolidin-2-yl]formamido}-6-(phenylcarbamoyl)hexyl]sulfanyl}methyl)phenyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]-N-methylheptanediamide
IUPAC:N'-[(1S)-1-{[(1S)-4-(carbamoylamino)-1-{[4-({[(6S)-6-{[(2R)-5-oxopyrrolidin-2-yl]formamido}-6-(phenylcarbamoyl)hexyl]sulfanyl}methyl)phenyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]-N-methylheptanediamide
InChI key:AGOXFXPUYOHJQY-OTGBHNIOSA-N

分子式:C44H65N9O8S
分子量:880.12
氢键供体数 (HBD):9
氢键受体数 (HBA):8
LogP:2.2230382
SMILES:CNC(=O)CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CSCCCCC[C@H](NC(=O)[C@H]2CCC(=O)N2)C(=O)Nc2ccccc2)cc1
SMILES:CNC(=O)CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CSCCCCC[C@H](NC(=O)[C@H]2CCC(=O)N2)C(=O)Nc2ccccc2)cc1

MAC-VC-PABC-ST7612AA1 is a part of antibody drug conjugates (ADCs) charged with HDAC inhibitor by a linker, shows antitumor activity[1].

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