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HIT212668352
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HIT212668352
  • HIT ID:HIT212668352
  • Cas No:
  • 常用名:FCHFHS-ST7612AA1
  • IUPAC:(1r,4r)-4-{[6-(2,5-dioxo-3-{[(6S)-6-{[(2R)-5-oxopyrrolidin-2-yl]formamido}-6-(phenylcarbamoyl)hexyl]sulfanyl}pyrrolidin-1-yl)hexanamido]methyl}-N-methylcyclohexane-1-carboxamide
    IUPAC:(1r,4r)-4-{[6-(2,5-dioxo-3-{[(6S)-6-{[(2R)-5-oxopyrrolidin-2-yl]formamido}-6-(phenylcarbamoyl)hexyl]sulfanyl}pyrrolidin-1-yl)hexanamido]methyl}-N-methylcyclohexane-1-carboxamide
  • InChI key:LLRVPECAYCVOHD-COOJQJIUSA-N
  • 分子式:C37H54N6O7S
  • 分子量:726.93
  • 氢键供体数 (HBD):5
  • 氢键受体数 (HBA):7
  • LogP:1.8516201
  • SMILES:CNC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCN2C(=O)CC(SCCCCC[C@H](NC(=O)[C@H]3CCC(=O)N3)C(=O)Nc3ccccc3)C2=O)CC1 |wU:4.3,32.31,wD:7.7,28.28,(-11.31,-6.54,;-9.87,-6.02,;-9.6,-4.5,;-10.77,-3.51,;-8.15,-3.98,;-7.88,-2.46,;-6.43,-1.94,;-5.25,-2.93,;-3.8,-2.4,;-2.63,-3.4,;-1.18,-2.87,;-.91,-1.36,;-0,-3.86,;1.45,-3.34,;2.63,-4.33,;4.07,-3.81,;5.25,-4.8,;6.7,-4.28,;7.13,-2.8,;6.18,-1.58,;8.67,-2.74,;9.19,-4.19,;10.67,-4.62,;11.78,-3.55,;13.26,-3.98,;14.37,-2.91,;15.85,-3.34,;16.96,-2.27,;18.44,-2.7,;19.55,-1.63,;21.03,-2.06,;21.4,-3.55,;22.14,-.99,;21.92,.54,;23.31,1.21,;24.38,.1,;25.9,.31,;23.65,-1.26,;18.81,-4.19,;17.7,-5.26,;20.29,-4.62,;20.66,-6.11,;22.14,-6.54,;22.51,-8.04,;21.4,-9.1,;19.92,-8.68,;19.55,-7.18,;7.97,-5.14,;8.03,-6.68,;-5.52,-4.44,;-6.97,-4.97,)|
    SMILES:CNC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCN2C(=O)CC(SCCCCC[C@H](NC(=O)[C@H]3CCC(=O)N3)C(=O)Nc3ccccc3)C2=O)CC1 |wU:4.3,32.31,wD:7.7,28.28,(-11.31,-6.54,;-9.87,-6.02,;-9.6,-4.5,;-10.77,-3.51,;-8.15,-3.98,;-7.88,-2.46,;-6.43,-1.94,;-5.25,-2.93,;-3.8,-2.4,;-2.63,-3.4,;-1.18,-2.87,;-.91,-1.36,;-0,-3.86,;1.45,-3.34,;2.63,-4.33,;4.07,-3.81,;5.25,-4.8,;6.7,-4.28,;7.13,-2.8,;6.18,-1.58,;8.67,-2.74,;9.19,-4.19,;10.67,-4.62,;11.78,-3.55,;13.26,-3.98,;14.37,-2.91,;15.85,-3.34,;16.96,-2.27,;18.44,-2.7,;19.55,-1.63,;21.03,-2.06,;21.4,-3.55,;22.14,-.99,;21.92,.54,;23.31,1.21,;24.38,.1,;25.9,.31,;23.65,-1.26,;18.81,-4.19,;17.7,-5.26,;20.29,-4.62,;20.66,-6.11,;22.14,-6.54,;22.51,-8.04,;21.4,-9.1,;19.92,-8.68,;19.55,-7.18,;7.97,-5.14,;8.03,-6.68,;-5.52,-4.44,;-6.97,-4.97,)|
  • FCHFHS-ST7612AA1 is a part of antibody drug conjugates (ADCs) charged with HDAC inhibitor by a linker, shows antitumor activity[1].
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    TargetMolSC
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