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STING agonist-18 (diTFA)

CAT: 0804-HY-150074ASize: 1 EachDry Ice: NoHazardous: No
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Description
STING agonist-18 (compound 1a) diTFA is a STING agonist that can be used for synthesis of antibody-drug conjugates (ADCs), such Trastuzumab conjugate[1].
CAS Number
2138299-69-9
UNSPSC
12352005
Target
ADC Payload; STING
Type
Reference compound
Related Pathways
Antibody-drug Conjugate/ADC Related; Immunology/Inflammation
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/sting-agonist-18-ditfa.html
Smiles
O=C(C1=CC(C)=NN1CC)NC2=NC3=CC(C(N)=O)=CC(OC)=C3N2C/C=C/CN4C5=C(OCCCN)C=C(C(N)=O)C=C5N=C4NC(C6=CC(C)=NN6CC)=O.OC(C(F)(F)F)=O.OC(C(F)(F)F)=O
Molecular Formula
C42H47F6N13O10
Molecular Weight
1007.89
References & Citations
[1]Jeremy R. Duvall, et al. Antibody drug conjugates comprising sting agonists. WO2021202984A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

STING agonist-18 (diTFA)
CAS Number2138299-69-9
PubChem CID172419432
IUPAC Name1-[(E)-4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
Molecular FormulaC42H47F6N13O10
Molecular Weight1007.9
Topological Polar Surface Area335
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count21
Rotatable Bond Count17
Heavy Atom Count71
Formal Charge0
Complexity1530
SMILES
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2C/C=C/CN4C5=C(C=C(C=C5OCCCN)C(=O)N)N=C4NC(=O)C6=CC(=NN6CC)C)C(=CC(=C3)C(=O)N)OC.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C38H45N13O6.2C2HF3O2/c1-6-50-27(15-21(3)46-50)35(54)44-37-42-25-17-23(33(40)52)19-29(56-5)31(25)48(37)12-8-9-13-49-32-26(18-24(34(41)53)20-30(32)57-14-10-11-39)43-38(49)45-36(55)28-16-22(4)47-51(28)7-2;2*3-2(4,5)1(6)7/h8-9,15-20H,6-7,10-14,39H2,1-5H3,(H2,40,52)(H2,41,53)(H,42,44,54)(H,43,45,55);2*(H,6,7)/b9-8+;;
InChIKey
UXVVIZRIAQRWDG-YEUQMBKVSA-N
Chemical Structure
2D Structure
2D structure of STING agonist-18 (diTFA)
CAS: 2138299-69-9
CID: 172419432
Formula: C42H47F6N13O10
MW: 1007.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1007.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count21
Rotatable Bond Count17
Exact Mass1007.34730372
Monoisotopic Mass1007.34730372
Topological Polar Surface Area335 Ų
Heavy Atom Count71
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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