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Chemical structure of SI-109

GC61275

SI-109

Also known as [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

SI-109 is a potent STAT3 SH2 domain inhibitor (Ki=9 nM) with antitumor activity· SI-109 effectively inhibits the transcriptional activity of STAT3 (IC50=3 μM)· SI-109 and an analog of CRBN ligand lenalidomide have been used to design PROTAC STAT3 degrader SD-36

ChemicalCAS2429877-30-3MW835.79FormulaC40H44F2N7O9P
CAS number
2429877-30-3
Molecular weight
835.79
Formula
C40H44F2N7O9P
Solubility
DMSO： 150 mg/mL (179·47 mM)
InChIKey
HBICZHLVBCLHSV-VUCLUUCHSA-N
Catalogue number
GC61275
Brand
GLPBIO
Computed properties PubChem CID 139600322 · XLogP 1.3 · TPSA 244 Ų · H-bond donors 7
XLogP
1.3
TPSA
244 Ų
H-bond donors
7
H-bond acceptors
11
Rotatable bonds
13
Heavy atoms
59

SMILES CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)C3=CC4=C(N3)C=CC(=C4)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C5=CC=CC=C5)C6=CC=CC=C6

Computed descriptors from PubChem (CID 139600322), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

Ordering in Israel

Lead time
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Documents
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