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Chemical structure of AcLys-PABC-VC-Aur0101

GC68614

AcLys-PABC-VC-Aur0101

Also known as [4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

AcLys-PABC-VC-Aur0101 is part of an antibody-conjugated active molecule (anti-CXCR4 ADC)· It is composed of Aur0101 (a type of auristatin microtubule inhibitor) and a degradable linker AcLys-PABC-VC

ChemicalCAS1438851-17-2MW1318.67FormulaC66H103N13O13S
CAS number
1438851-17-2
Molecular weight
1318.67
Formula
C66H103N13O13S
Solubility
DMSO ： 100 mg/mL (75·83 mM; Need ultrasonic)
InChIKey
CSFABFFIYKWJFE-SDBMIVFWSA-N
Catalogue number
GC68614
Brand
GLPBIO
Computed properties PubChem CID 89582479 · XLogP 4.5 · TPSA 394 Ų · H-bond donors 10
XLogP
4.5
TPSA
394 Ų
H-bond donors
10
H-bond acceptors
16
Rotatable bonds
39
Heavy atoms
93

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](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC(=O)OCC4=CC=C(C=C4)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)C

Computed descriptors from PubChem (CID 89582479), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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