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Chemical structure of STING agonist-17

GC73098

STING agonist-17

Also known as tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate

STING agonist-17 (compound 4a) is a potent STING agonist with an IC50 value of 0·062 nM

ChemicalCAS2816929-47-0MW879.96FormulaC43H53N13O8
CAS number
2816929-47-0
Molecular weight
879.96
Formula
C43H53N13O8
Solubility
DMSO ： 100 mg/mL (113·64 mM; Need ultrasonic)
InChIKey
PIYRZERUGHECIE-VAWYXSNFSA-N
Catalogue number
GC73098
Brand
GLPBIO
Computed properties PubChem CID 164887458 · XLogP 2.9 · TPSA 272 Ų · H-bond donors 5
XLogP
2.9
TPSA
272 Ų
H-bond donors
5
H-bond acceptors
12
Rotatable bonds
20
Heavy atoms
64

SMILES CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2C/C=C/CN4C5=C(C=C(C=C5OCCCNC(=O)OC(C)(C)C)C(=O)N)N=C4NC(=O)C6=CC(=NN6CC)C)C(=CC(=C3)C(=O)N)OC

Computed descriptors from PubChem (CID 164887458), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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