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Chemical structure of Mal-VC-PAB-DM1

GC63388

Mal-VC-PAB-DM1

Also known as [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate

Mal-VC-PAB-DM1 is a drug-linker conjugate for ADC with potent antitumor activity by using DM1 (a potent microtubule-disrupting agent), linked via the ADC linker Mal-VC-PAB

ChemicalCAS1464051-44-2MW1248.81FormulaC61H82ClN9O17
CAS number
1464051-44-2
Molecular weight
1248.81
Formula
C61H82ClN9O17
Solubility
DMSO : 75 mg/mL (60·06 mM; Need ultrasonic)
InChIKey
HRJSYKXPHXEHQA-GZOBIGBUSA-N
Catalogue number
GC63388
Brand
GLPBIO
Computed properties PubChem CID 90455140 · XLogP 2.9 · TPSA 346 Ų · H-bond donors 7
XLogP
2.9
TPSA
346 Ų
H-bond donors
7
H-bond acceptors
17
Rotatable bonds
25
Heavy atoms
88

SMILES C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)OCC5=CC=C(C=C5)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN6C(=O)C=CC6=O)C)\C)OC)(NC(=O)O2)O

Computed descriptors from PubChem (CID 90455140), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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