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STING modulator-5

CAT: 0931-T74718-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T74718-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2305940-22-9
Target
Others, STING
Related Pathways
Others, Immunology/Inflammation
Bioactivity
STING modulator-5 (compound 38), a STING modulator, exhibits a pIC50 value of 9.5 and antagonizes peripheral blood mononuclear cells (PBMC) with a pIC50 value of 8.1. Additionally, it acts as an antagonist of THP-1 cells, making it applicable in immunological disease research [1].
Smiles
CCn1nc(C)cc1C(=O)\N=c1/n(C)c2ccccc2n1CC(F)(F)C(F)(F)Cn1c2c(OCc3ccc(OC)cc3)cc(cc2n(C)\c1=N/C(=O)c1cc(C)nn1CC)C(N)=O
Molecular Formula
C43H45F4N11O5
Molecular Weight
871.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

STING modulator-5
CAS Number2305940-22-9
PubChem CID138523836
IUPAC Name2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]-2,2,3,3-tetrafluorobutyl]-7-[(4-methoxyphenyl)methoxy]-3-methylbenzimidazole-5-carboxamide
Molecular FormulaC43H45F4N11O5
Molecular Weight871.9
XLogP5.4
Topological Polar Surface Area169
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Heavy Atom Count63
Formal Charge0
Complexity1720
SMILES
CCN1C(=CC(=N1)C)C(=O)N=C2N(C3=CC=CC=C3N2CC(C(CN4C5=C(C=C(C=C5OCC6=CC=C(C=C6)OC)C(=O)N)N(C4=NC(=O)C7=CC(=NN7CC)C)C)(F)F)(F)F)C
InChI
InChI=1S/C43H45F4N11O5/c1-8-57-33(18-25(3)51-57)38(60)49-40-53(5)30-12-10-11-13-31(30)55(40)23-42(44,45)43(46,47)24-56-36-32(54(6)41(56)50-39(61)34-19-26(4)52-58(34)9-2)20-28(37(48)59)21-35(36)63-22-27-14-16-29(62-7)17-15-27/h10-21H,8-9,22-24H2,1-7H3,(H2,48,59)
InChIKey
DZUWLBVUDAPVPG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of STING modulator-5
CAS: 2305940-22-9
CID: 138523836
Formula: C43H45F4N11O5
MW: 871.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight871.9
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count14
Exact Mass871.35412623
Monoisotopic Mass871.35412623
Topological Polar Surface Area169 Ų
Heavy Atom Count63
Formal Charge0
Complexity1720
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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