Name: VCP-Eribulin
Rating: 5 (10 reviews)

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HIT ID:HIT212668476
Cas No:2130869-17-7
常用名:VCP-Eribulin
IUPAC:{4-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]propyl]carbamate
IUPAC:{4-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]propyl]carbamate
InChI key:XCLFUZYIXJRPRL-OUVNZZDXSA-N

分子式:C59H86N6O16
分子量:1135.363
氢键供体数 (HBD):7
氢键受体数 (HBA):16
LogP:2.6125417
SMILES:[H][C@@]12CC(=C)[C@]([H])(CC[C@@]3([H])C[C@@H](C)C(=C)[C@@]([H])(C[C@]4([H])O[C@H](C[C@H](O)CNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc5)[C@H](OC)[C@@]4([H])CC(=O)C[C@@]4([H])CC[C@]5([H])O[C@@]6([H])[C@@]7([H])O[C@@]8(C[C@@]7([H])O[C@@]6([H])[C@@]([H])(O8)[C@@]5([H])O4)CC1)O3)O2 |TLB:88:85:77:80.79,88:85:80.82:73,82:83:87.78.77.75:88.72.70,72:73:77:80.79,THB:82:83:77:80.79,72:73:85.87.78.77:80.82,79:78:80.82:73,79:80:85.87.78.77:73,91:78:80.82:73|
SMILES:[H][C@@]12CC(=C)[C@]([H])(CC[C@@]3([H])C[C@@H](C)C(=C)[C@@]([H])(C[C@]4([H])O[C@H](C[C@H](O)CNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc5)[C@H](OC)[C@@]4([H])CC(=O)C[C@@]4([H])CC[C@]5([H])O[C@@]6([H])[C@@]7([H])O[C@@]8(C[C@@]7([H])O[C@@]6([H])[C@@]([H])(O8)[C@@]5([H])O4)CC1)O3)O2 |TLB:88:85:77:80.79,88:85:80.82:73,82:83:87.78.77.75:88.72.70,72:73:77:80.79,THB:82:83:77:80.79,72:73:85.87.78.77:80.82,79:78:80.82:73,79:80:85.87.78.77:73,91:78:80.82:73|

VCP-Eribulin, an Eribulin-based drug for antibody conjugates[1], combines the VCP (ADCs linker) with Eribulin, a distinct microtubule inhibitor used in cancer treatments[2].

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