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Chemical structure of STING agonist-3

GC37692

STING agonist-3

Also known as 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazole-5-carboxamide

STING agonist-3, extracted from patent WO2017175147A1 (example 10), is a selective and non-nucleotide small-moleculeSTINGagonist with a pEC50 and pIC50 of 7·5 and 9·5, respectively· STING agonist-3 has durable anti-tumor effect and tremendous potential to improve treatment of cancer

ChemicalCAS2138299-29-1MW750.81FormulaC37H42N12O6
CAS number
2138299-29-1
Molecular weight
750.81
Formula
C37H42N12O6
Solubility
DMSO： 125 mg/mL (166·49 mM)
InChIKey
VHCDRDBBENBVEK-BQYQJAHWSA-N
Catalogue number
GC37692
Brand
GLPBIO
Computed properties PubChem CID 131986567 · XLogP 1.6 · TPSA 245 Ų · H-bond donors 5
XLogP
1.6
TPSA
245 Ų
H-bond donors
5
H-bond acceptors
10
Rotatable bonds
16
Heavy atoms
55

SMILES CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2C/C=C/CN4C5=C(C=C(C=C5OCCCO)C(=O)N)N=C4NC(=O)C6=CC(=NN6CC)C)C=CC(=C3)C(=O)N

Computed descriptors from PubChem (CID 131986567), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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