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STING ligand-1

CAT: 0931-T13906-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T13906-01Size:1 mg
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CAS Number
2365039-41-2
Target
STING
Related Pathways
Immunology/Inflammation
Purity
0.9883
Bioactivity
STING ligand-1 is a lead stimulator of the STING pathway with an IC50 of 68 nM for HAQ STING, STING ligand-1 I shows potential in research related to inflammation and immunology.
Smiles
C(C(O)=O)[C@@H]1[C@H](N(C(=O)C=2C1=CC=C(F)C2)C3=CC(Cl)=C(C(C)(C)C)C=C3)C=4C=C5C(=CC4)OCCO5
Molecular Formula
C29H27ClFNO5
Molecular Weight
523.98
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

STING ligand-1
CAS Number2365039-41-2
PubChem CID135393515
IUPAC Name2-[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-3,4-dihydroisoquinolin-4-yl]acetic acid
Molecular FormulaC29H27ClFNO5
Molecular Weight524.0
XLogP5.9
Topological Polar Surface Area76.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity851
SMILES
CC(C)(C)C1=C(C=C(C=C1)N2[C@@H]([C@H](C3=C(C2=O)C=C(C=C3)F)CC(=O)O)C4=CC5=C(C=C4)OCCO5)Cl
InChI
InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1
InChIKey
JAIAHSWXASHNQH-CCLHPLFOSA-N
Chemical Structure
2D Structure
2D structure of STING ligand-1
CAS: 2365039-41-2
CID: 135393515
Formula: C29H27ClFNO5
MW: 524.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight524.0
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass523.1561788
Monoisotopic Mass523.1561788
Topological Polar Surface Area76.1 Ų
Heavy Atom Count37
Formal Charge0
Complexity851
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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