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STING agonist-12

CAT: 0804-HY-147010-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-147010-01Size:5 mg
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Description
STING agonist-12 (Compound 53) is a potent, orally active human STING activator with an EC50 of 185 nM[1].
CAS Number
2259624-71-8
UNSPSC
12352005
Target
STING
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/sting-agonist-12.html
Concentration
10mM
Purity
98.26
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
ClC1=CC=CC(F)=C1CN2C3=C(C(C)(C2=O)C)C=CC(C(NCC4=C(C=C(C=C4F)F)F)=O)=C3
Molecular Formula
C25H19ClF4N2O2
Molecular Weight
490.88
References & Citations
[1]Pryde DC, et al. The discovery of potent small molecule activators of human STING. Eur J Med Chem. 2021 Jan 1;209:112869.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

STING agonist-12
CAS Number2259624-71-8
PubChem CID137367538
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
Molecular FormulaC25H19ClF4N2O2
Molecular Weight490.9
XLogP5.2
Topological Polar Surface Area49.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity759
SMILES
CC1(C2=C(C=C(C=C2)C(=O)NCC3=C(C=C(C=C3F)F)F)N(C1=O)CC4=C(C=CC=C4Cl)F)C
InChI
InChI=1S/C25H19ClF4N2O2/c1-25(2)17-7-6-13(23(33)31-11-15-20(29)9-14(27)10-21(15)30)8-22(17)32(24(25)34)12-16-18(26)4-3-5-19(16)28/h3-10H,11-12H2,1-2H3,(H,31,33)
InChIKey
OEBVYNULNKSONR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of STING agonist-12
CAS: 2259624-71-8
CID: 137367538
Formula: C25H19ClF4N2O2
MW: 490.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.9
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass490.1071182
Monoisotopic Mass490.1071182
Topological Polar Surface Area49.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity759
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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