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MSA-2 dimer

CAT: 0013-GTR19216479Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19216479Size:25 mg
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Description
MSA-2 is an orally bioavailable, non-nucleotide STING agonist that binds as a dimer with a Kd of 145 μM. It exhibits superior cell permeability over cyclic dinucleotides and demonstrates durable antitumor and immunogenic activity in preclinical in vivo studies, making it a valuable research tool for immuno-oncology.
CAS Number
2377881-92-8
Field of Research
Immunology & Inflammation
Smiles
COc1cc2sc (cc2cc1CCCc1cc2cc (sc2cc1OC) C (=O) CCC (O) =O) C (=O) CCC (O) =O
Molecular Formula
C29H28O8S2
Molecular Weight
568.66
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

MSA-2 dimer
CAS Number2377881-92-8
PubChem CID139547051
IUPAC Name4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
Molecular FormulaC29H28O8S2
Molecular Weight568.7
XLogP5.6
Topological Polar Surface Area184
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Heavy Atom Count39
Formal Charge0
Complexity827
SMILES
COC1=C(C=C2C=C(SC2=C1)C(=O)CCC(=O)O)CCCC3=C(C=C4C(=C3)C=C(S4)C(=O)CCC(=O)O)OC
InChI
InChI=1S/C29H28O8S2/c1-36-22-14-24-18(12-26(38-24)20(30)6-8-28(32)33)10-16(22)4-3-5-17-11-19-13-27(21(31)7-9-29(34)35)39-25(19)15-23(17)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKey
SSYYPCWAUQMVJQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MSA-2 dimer
CAS: 2377881-92-8
CID: 139547051
Formula: C29H28O8S2
MW: 568.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.7
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count14
Exact Mass568.12256019
Monoisotopic Mass568.12256019
Topological Polar Surface Area184 Ų
Heavy Atom Count39
Formal Charge0
Complexity827
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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