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Chemical structure of STING-IN-5

GC71189

STING-IN-5

Also known as benzyl (2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-[3-[[3-oxo-3-(prop-2-enoxyamino)propyl]disulfanyl]propanoyloxy]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoate

STING-IN-5 is a potent STING inhibitor, inhibiting LPS-induced NO synthesis in macrophages with an IC50 value of 1·15 μM

ChemicalCAS2920064-17-9MW854.17FormulaC47H67NO9S2
CAS number
2920064-17-9
Molecular weight
854.17
Formula
C47H67NO9S2
Solubility
DMSO : 100 mg/mL (117·07 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
UBXHZHGRHRYYRQ-KBRRQLEJSA-N
Catalogue number
GC71189
Brand
GLPBIO
Computed properties PubChem CID 171702717 · XLogP 8.5 · TPSA 188 Ų · H-bond donors 2
XLogP
8.5
TPSA
188 Ų
H-bond donors
2
H-bond acceptors
11
Rotatable bonds
21
Heavy atoms
59

SMILES C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1OC(=O)CCSSCCC(=O)NOCC=C)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(\CCC=C(C)C)/C(=O)OCC5=CC=CC=C5)OC(=O)C)C)O)C

Computed descriptors from PubChem (CID 171702717), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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