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Chemical structure of Mal-Val-Ala-PAB-N(SO2Me)-Exatecan

GC75684

Mal-Val-Ala-PAB-N(SO2Me)-Exatecan

Also known as [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[(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]amino]-2-oxoethoxy]methyl]-N-(2-methylsulfonylethyl)carbamate

Mal-Val-Ala-PAB-N(SO2Me)-Exatecan (Compound LE14) is a conjugate of an ADC toxin Exatecan and a linker Mal-Val-Ala-PAB-N(SO2Me)

ChemicalCAS2575682-08-3MW1141.22FormulaC56H65FN8O15S
CAS number
2575682-08-3
Molecular weight
1141.22
Formula
C56H65FN8O15S
Solubility
DMSO： ≥ 100 mg/mL (87·63 mM)
InChIKey
FHSDCZBBSIHLRF-WCBFANADSA-N
Catalogue number
GC75684
Brand
GLPBIO
Computed properties PubChem CID 172419438 · XLogP 1.6 · TPSA 315 Ų · H-bond donors 5
XLogP
1.6
TPSA
315 Ų
H-bond donors
5
H-bond acceptors
17
Rotatable bonds
24
Heavy atoms
81

SMILES CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCN(CCS(=O)(=O)C)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O)O

Computed descriptors from PubChem (CID 172419438), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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