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Chemical structure of mDPR-Val-Cit-PAB-MMAE TFA

GC74103

mDPR-Val-Cit-PAB-MMAE TFA

Also known as [4-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

mDPR-Val-Cit-PAB-MMAE TFA is a drug-linker conjugate for ADC (Drug-Linker Conjugates for ADC), consisting of a tubulin polymerization inhibitor MMAE and an ADC linker (peptide Val-Cit- PAB) composition

ChemicalCAS2185872-76-6MW1403.58FormulaC67H101F3N12O17
CAS number
2185872-76-6
Molecular weight
1403.58
Formula
C67H101F3N12O17
Solubility
DMSO ： ≥ 100 mg/mL (71·25 mM)
InChIKey
RXLQUNBHYABLPJ-GNTLDFNYSA-N
Catalogue number
GC74103
Brand
GLPBIO
Computed properties PubChem CID 171042997 · TPSA 410 Ų · H-bond donors 10 · H-bond acceptors 21
TPSA
410 Ų
H-bond donors
10
H-bond acceptors
21
Rotatable bonds
36
Heavy atoms
99

SMILES CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CN)N4C(=O)C=CC4=O.C(=O)(C(F)(F)F)O

Computed descriptors from PubChem (CID 171042997), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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