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Chemical structure of VcMMAE

GC37891

VcMMAE

Also known as [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]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

VcMMAE (mc-vc-PAB-MMAE) is a drug-linker conjugate for ADC with potent antitumor activity by using the anti-mitotic agent, monomethyl auristatin E (MMAE, a tubulin inhibitor), linked via the lysosomally cleavable dipeptide, valine-citrulline (vc)

ChemicalCAS646502-53-6MW1316.63FormulaC68H105N11O15
CAS number
646502-53-6
Molecular weight
1316.63
Formula
C68H105N11O15
Solubility
DMSO： ≥ 54 mg/mL (41·01 mM)
InChIKey
NLMBVBUNULOTNS-HOKPPMCLSA-N
Catalogue number
GC37891
Brand
GLPBIO
Computed properties PubChem CID 46944733 · XLogP 4.9 · TPSA 347 Ų · H-bond donors 8
XLogP
4.9
TPSA
347 Ų
H-bond donors
8
H-bond acceptors
15
Rotatable bonds
39
Heavy atoms
94

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)CCCCCN4C(=O)C=CC4=O

Computed descriptors from PubChem (CID 46944733), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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