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STING antagonist-1

CAT: 0804-HY-162664-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-162664-01Size:5 mg
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Description
STING antagonist-1 is an antagonist of STING with an IC50 of 3.8 nM. STING antagonist-1 can be used in the research of autoimmune diseases, inflammatory diseases, and others[1].
CAS Number
3036981-21-9
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-antagonist-1.html
Purity
99.88
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
F[C@H](C1=CC=CC=C1)CN2N=C3C=CC=C(C4=C(C5CC5)N(C)C(C6=CC7=CN(C)N=C7N=C6CC)=N4)C3=C2
Molecular Formula
C31H30FN7
Molecular Weight
519.62
References & Citations
[1]Hoffmann M, et al., Heterocyclic compounds as sting antagonists. WO2024089155A1.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

STING antagonist 1
CAS Number3036981-21-9
PubChem CID171534056
IUPAC Name5-[5-cyclopropyl-4-[2-[(2R)-2-fluoro-2-phenylethyl]indazol-4-yl]-1-methylimidazol-2-yl]-6-ethyl-2-methylpyrazolo[3,4-b]pyridine
Molecular FormulaC31H30FN7
Molecular Weight519.6
XLogP5.1
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity836
SMILES
CCC1=NC2=NN(C=C2C=C1C3=NC(=C(N3C)C4CC4)C5=CC=CC6=NN(C=C65)C[C@@H](C7=CC=CC=C7)F)C
InChI
InChI=1S/C31H30FN7/c1-4-26-23(15-21-16-37(2)36-30(21)33-26)31-34-28(29(38(31)3)20-13-14-20)22-11-8-12-27-24(22)17-39(35-27)18-25(32)19-9-6-5-7-10-19/h5-12,15-17,20,25H,4,13-14,18H2,1-3H3/t25-/m0/s1
InChIKey
FAPBKTWPKZYLPU-VWLOTQADSA-N
Chemical Structure
2D Structure
2D structure of STING antagonist 1
CAS: 3036981-21-9
CID: 171534056
Formula: C31H30FN7
MW: 519.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.6
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass519.25467215
Monoisotopic Mass519.25467215
Topological Polar Surface Area66.4 Ų
Heavy Atom Count39
Formal Charge0
Complexity836
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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