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Chemical structure of STING-IN-6

GC73186

STING-IN-6

Also known as 1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,3-dimethylbut-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-7-[(3-methoxyphenyl)methoxy]-3-methylbenzimidazole-5-carboxamide

STING-IN-6 (compound 50) is a potent STING inhibitor with a pIC50 of 8·9

ChemicalCAS2305940-34-3MW868.98FormulaC46H52N12O6
CAS number
2305940-34-3
Molecular weight
868.98
Formula
C46H52N12O6
Solubility
DMSO ： 100 mg/mL (115·08 mM; Need ultrasonic)
InChIKey
DPZRWCJECJWXRN-LDNMNVMYSA-N
Catalogue number
GC73186
Brand
GLPBIO
Computed properties PubChem CID 138523782 · XLogP 4.5 · TPSA 212 Ų · H-bond donors 2
XLogP
4.5
TPSA
212 Ų
H-bond donors
2
H-bond acceptors
8
Rotatable bonds
14
Heavy atoms
64

SMILES CCN1C(=CC(=N1)C)C(=O)N=C2N(C3=C(N2C/C(=C(\C)/CN4C5=C(C=C(C=C5OCC6=CC(=CC=C6)OC)C(=O)N)N(C4=NC(=O)C7=CC(=NN7CC)C)C)/C)C=CC(=C3)C(=O)N)C

Computed descriptors from PubChem (CID 138523782), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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