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Chemical structure of MC-Val-Ala-PBD

GC39403

MC-Val-Ala-PBD

Also known as N-[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

MC-Val-Ala-PBD is a drug-linker conjugate for ADC by using the antitumor antibiotic, pyrrolobenzodiazepine (PBD, a cytotoxic DNA crosslinking), linked via the cleavable linker MC-Val-Ala

ChemicalCAS1342820-51-2MW1089.2FormulaC60H64N8O12
CAS number
1342820-51-2
Molecular weight
1089.2
Formula
C60H64N8O12
Solubility
Soluble in DMSO
InChIKey
TWQIMWSQDICMSE-DGCIIGOYSA-N
Catalogue number
GC39403
Brand
GLPBIO
Computed properties PubChem CID 89396500 · XLogP 4.5 · TPSA 236 Ų · H-bond donors 3
XLogP
4.5
TPSA
236 Ų
H-bond donors
3
H-bond acceptors
14
Rotatable bonds
23
Heavy atoms
80

SMILES C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O

Computed descriptors from PubChem (CID 89396500), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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