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Chemical structure of Duostatin 5

GC69029

Duostatin 5

Also known as (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-aminophenyl)-3-azidopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

Duostatin 5 is a cytotoxin based on sea hare toxin design, which can be used as an effective cytotoxin in ADCs· It has advantages such as fewer synthetic steps, simple operation, less difficulty in quality control, and more stable chemical synthesis process

ChemicalCAS2124210-34-8MW772.03FormulaC40H69N9O6
CAS number
2124210-34-8
Molecular weight
772.03
Formula
C40H69N9O6
Solubility
DMSO ： 125 mg/mL (161·91 mM; Need ultrasonic)
InChIKey
QIHHTRNUHMRKQK-MNFMTBGBSA-N
Catalogue number
GC69029
Brand
GLPBIO
Computed properties PubChem CID 138320017 · XLogP 5.5 · TPSA 161 Ų · H-bond donors 3
XLogP
5.5
TPSA
161 Ų
H-bond donors
3
H-bond acceptors
10
Rotatable bonds
22
Heavy atoms
55

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=C(C=C2)N)CN=[N+]=[N-])OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

Computed descriptors from PubChem (CID 138320017), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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