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Chemical structure of Mal-PEG8-amide-Val-Ala-(4-NH2)-Exatecan

GC69431

Mal-PEG8-amide-Val-Ala-(4-NH2)-Exatecan

Also known as (2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

Mal-PEG8-amide-Val-Ala-(4-NH2)-Exatecan is a conjugate used for the synthesis of ADCs· It contains a topoisomerase inhibitor derivative with a linker unit for connecting ligand units (information extracted from patent US20200306243A1)

ChemicalCAS2495742-34-0MW1148.26FormulaC57H77N7O18
CAS number
2495742-34-0
Molecular weight
1148.26
Formula
C57H77N7O18
Solubility
DMSO : 200 mg/mL (174·18 mM; ultrasonic and warming and heat to 60°C)
InChIKey
OYYHJMUXFQIRBT-ZHSICCDKSA-N
Catalogue number
GC69431
Brand
GLPBIO
Computed properties PubChem CID 155142254 · XLogP -1.3 · TPSA 307 Ų · H-bond donors 5
XLogP
-1.3
TPSA
307 Ų
H-bond donors
5
H-bond acceptors
19
Rotatable bonds
37
Heavy atoms
82

SMILES CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5CCCC6=C(C=CC(=C56)N=C4C3=C2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN7C(=O)C=CC7=O)O

Computed descriptors from PubChem (CID 155142254), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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