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Chemical structure of Val-Cit-PAB-Exatecan TFA

GC73410

Val-Cit-PAB-Exatecan TFA

Also known as [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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;2,2,2-trifluoroacetic acid

Val-Cit-PAB-Exatecan (Val-Cit-PAB-DX8951) TFA is a agent-linker conjugate for ADC

ChemicalCAS2928571-44-0MW954.92FormulaC45H50F4N8O11
CAS number
2928571-44-0
Molecular weight
954.92
Formula
C45H50F4N8O11
InChIKey
YJKDHOUEELKXQX-XTGXATLSSA-N
Catalogue number
GC73410
Brand
GLPBIO
Computed properties PubChem CID 172419433 · TPSA 295 Ų · H-bond donors 8 · H-bond acceptors 17
TPSA
295 Ų
H-bond donors
8
H-bond acceptors
17
Rotatable bonds
14
Heavy atoms
68

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](CCCNC(=O)N)NC(=O)[C@H](C(C)C)N)O.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 172419433), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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