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Chemical structure of Mal-(CH2)5-Val-Cit-PAB-Eribulin

GC63057

Mal-(CH2)5-Val-Cit-PAB-Eribulin

Also known as [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]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[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate

Mal-(CH2)5-Val-Cit-PAB-Eribulin is a drug-linker conjugate for ADC with potent antitumor activity by using the anti-microtubule agent, Eribulin, linked via linker Mal-(CH2)5-Val-Cit-PAB

ChemicalCAS2130869-21-3MW1328.54FormulaC69H97N7O19
CAS number
2130869-21-3
Molecular weight
1328.54
Formula
C69H97N7O19
InChIKey
LCPHEKOBJBAILU-AYOJXKTESA-N
Catalogue number
GC63057
Brand
GLPBIO
Computed properties PubChem CID 163321143 · XLogP 2.2 · TPSA 339 Ų · H-bond donors 7
XLogP
2.2
TPSA
339 Ų
H-bond donors
7
H-bond acceptors
19
Rotatable bonds
24
Heavy atoms
95

SMILES C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CNC(=O)OCC1=CC=C(C=C1)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)O

Computed descriptors from PubChem (CID 163321143), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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