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BDW568

CAT: 0013-GTR19219823-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219823-01Size:1 mg
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Description
BDW568 is a STING agonist prodrug that activates the STING pathway, as demonstrated by its induction of STING transcriptional activity (EC50 = 7.6 μM) and phosphorylation of TBK1 and IRF3 in THP-1 cells. This compound is a valuable research tool for studying innate immune signaling in cancer immunotherapy and inflammatory disease models, both in vitro and in vivo.
CAS Number
335401-44-0
Field of Research
Immunology & Inflammation
Smiles
O=C (OC) CSC1=NN=C2N1C=NC3=C2C (C) =C (C) S3
Molecular Formula
C12H12N4O2S2
Molecular Weight
308.38
Storage Conditions
-20°C
Notes
For research use only.

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

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CatalogName
T83901-01BDW568

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