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STING modulator-5

CAT: 0013-GTR19220997-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19220997-02Size:50 mg
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Description
STING modulator-5 (compound 38) is a potent STING antagonist with pIC50 values of 9.5 and 8.1 in biochemical and PBMC assays, respectively. It also antagonizes THP-1 cells, supporting its use in immunological disease research for both in vitro and in vivo experimental applications.
CAS Number
2305940-22-9
Field of Research
Cell Biology, Immunology & Inflammation
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
Storage Conditions
-20°C
Notes
For research use only.

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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