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Chemical structure of Deruxtecan

GC35840

Deruxtecan

Also known as 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[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]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

Deruxtecan is an ADC drug-linker conjugate composed of a derivative of DX-8951 (DXd) and amaleimide-GGFG peptide linker, used for synthesizing DS-8201 and U3-1402

ChemicalCAS1599440-13-7MW1034.05FormulaC52H56FN9O13
CAS number
1599440-13-7
Molecular weight
1034.05
Formula
C52H56FN9O13
Solubility
DMSO： ≥ 50 mg/mL (48·35 mM); Water： ＜ 0·1 mg/mL (insoluble)
InChIKey
WXNSCLIZKHLNSG-MCZRLCSDSA-N
Catalogue number
GC35840
Brand
GLPBIO
Computed properties PubChem CID 118305111 · XLogP -0.4 · TPSA 301 Ų · H-bond donors 7
XLogP
-0.4
TPSA
301 Ų
H-bond donors
7
H-bond acceptors
15
Rotatable bonds
22
Heavy atoms
75

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)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O

Computed descriptors from PubChem (CID 118305111), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

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