Name: Mal-(CH2)5-Val-Cit-PAB-Eribulin
Rating: 5 (10 reviews)

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HIT ID:HIT214323081
Cas No:2130869-21-3
常用名:Mal-(CH2)5-Val-Cit-PAB-Eribulin
别名:Mal-(CH2)5-Val-Cit-PAB-Eribulin
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]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)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]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:LCPHEKOBJBAILU-IPFKSOCNSA-N

分子式:C69H97N7O19
分子量:1328.565
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
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](NC(=O)CCCCCN6C(=O)C=CC6=O)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 |c:62,TLB:93:92:97:86.84.102,83:84:97:92.101.89.91,THB:105:92:97:86.84.102,94:89:97:86.84.102,93:94:87:92.101.99.91,96:97:91:94.93,96:97:92.101.89.91:86.84.102,102:99:91:94.93,104:102:97:92.101.89.91|
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](NC(=O)CCCCCN6C(=O)C=CC6=O)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 |c:62,TLB:93:92:97:86.84.102,83:84:97:92.101.89.91,THB:105:92:97:86.84.102,94:89:97:86.84.102,93:94:87:92.101.99.91,96:97:91:94.93,96:97:92.101.89.91:86.84.102,102:99:91:94.93,104:102:97:92.101.89.91|

Mal-(CH2)5-Val-Cit-PAB-Eribulin is a potent antitumor ADC drug-linker conjugate that utilizes Eribulin, an anti-microtubule agent, connected through the Mal-(CH2)5-Val-Cit-PAB linker.

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