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Chemical structure of Mal-PEG8-Val-Ala-PAB-Exatecan

GC73132

Mal-PEG8-Val-Ala-PAB-Exatecan

Also known as [4-[[(2S)-2-[[(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]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate

Mal-PEG8-Val-Ala-PAB-Exatecan (Compound 9b) is an antibody-drug conjugate linker (ADC linker) that binds to Nectin-4 polypeptides conjugated to chemotherapeutic agents

ChemicalCAS2679821-39-5MW1329.42FormulaC66H85FN8O20
CAS number
2679821-39-5
Molecular weight
1329.42
Formula
C66H85FN8O20
Solubility
DMSO ： 100 mg/mL (75·22 mM; Need ultrasonic)
InChIKey
KMNDIRZLBCQRRP-MZMRBSGUSA-N
Catalogue number
GC73132
Brand
GLPBIO
Computed properties PubChem CID 168441883 · XLogP -0.5 · TPSA 346 Ų · H-bond donors 6
XLogP
-0.5
TPSA
346 Ų
H-bond donors
6
H-bond acceptors
22
Rotatable bonds
41
Heavy atoms
95

SMILES CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C=CC8=O)O

Computed descriptors from PubChem (CID 168441883), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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