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Chemical structure of Deruxtecan analog 2 monoTFA

GC72989

Deruxtecan analog 2 monoTFA

Also known as 2-amino-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]acetamide;2,2,2-trifluoroacetic acid

Deruxtecan analog 2 (monoTFA) is a homolog of Deruxtecan , a conjugate of the ADC toxin DX-8951 derivative (Dxd) with an ADC Linker

ChemicalCAS2758874-59-6MW693.6FormulaC31H31F4N5O9
CAS number
2758874-59-6
Molecular weight
693.6
Formula
C31H31F4N5O9
InChIKey
DXZHUKXYWJZGIG-XUEJMOKYSA-N
Catalogue number
GC72989
Brand
GLPBIO
Computed properties PubChem CID 171038191 · TPSA 210 Ų · H-bond donors 5 · H-bond acceptors 15
TPSA
210 Ų
H-bond donors
5
H-bond acceptors
15
Rotatable bonds
7
Heavy atoms
49

SMILES CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CN)O.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 171038191), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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