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BDW568

CAT: 0931-T83901-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T83901-02Size:5 mg
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CAS Number
335401-44-0
Target
Others, STING
Related Pathways
Others, Immunology/Inflammation
Bioactivity
BDW568, a prodrug of BDW-OH, serves as a stimulator of interferon genes (STING) agonist. This compound effectively induces STING transcriptional activity, evidenced by a reporter assay in THP-1 cells, with an EC50 value of 7.6 μM. Furthermore, at a concentration of 50 μM, BDW568 prompts phosphorylation of TANK-binding kinase 1 (TBK1) and IFN regulatory factor 3 (IRF3) within THP-1 cells, showcasing its biochemical activity in cellular signaling pathways.
Smiles
O=C(OC)CSC1=NN=C2N1C=NC3=C2C(C)=C(C)S3
Molecular Formula
C12H12N4O2S2
Molecular Weight
308.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetate
CAS Number335401-44-0
PubChem CID865420
IUPAC Namemethyl 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetate
Molecular FormulaC12H12N4O2S2
Molecular Weight308.4
XLogP3.4
Topological Polar Surface Area123
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity386
SMILES
CC1=C(SC2=C1C3=NN=C(N3C=N2)SCC(=O)OC)C
InChI
InChI=1S/C12H12N4O2S2/c1-6-7(2)20-11-9(6)10-14-15-12(16(10)5-13-11)19-4-8(17)18-3/h5H,4H2,1-3H3
InChIKey
RNNRGNUAQCUYEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]acetate
CAS: 335401-44-0
CID: 865420
Formula: C12H12N4O2S2
MW: 308.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.4
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass308.04016799
Monoisotopic Mass308.04016799
Topological Polar Surface Area123 Ų
Heavy Atom Count20
Formal Charge0
Complexity386
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

Alternative Products

CatalogName
HY-162465-01BDW568

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