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DiABZI STING agonist (Compound 3)

CAT: 1568-C13678-2mgSize: 2 mgDry Ice: NoHazardous: No
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CAT#:1568-C13678-2mgSize:2 mg
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CAS Number
2138498-18-5
Synonyms
DiABZI STING agonist-1, Tautomerism
Target
STING
Applications
Immunology & Inflammation
Smiles
CCN1C (=CC (=N1) C) C (=O) NC2=NC3=C (N2CC=CCN4C5=C (C=C (C=C5OCCCN6CCOCC6) C (=O) N) N=C4NC (=O) C7=CC (=NN7CC) C) C (=CC (=C3) C (=O) N) OC
Molecular Formula
C42H51N13O7
Additionnal Information
DiABZI STING agonist (diABZI STING agonist-1, Compound 3, Tautomerism) is a potent non-nucleotide STING agonist and has tremendous potential to improve treatment of cancer in humans.Solutions are unstable and should be fresh-prepared.

Chemical Information

Diabzi sting agonist-1
CAS Number2138498-18-5
PubChem CID131986624
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
Molecular FormulaC42H51N13O7
Molecular Weight849.9
XLogP1.9
Topological Polar Surface Area247
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count18
Heavy Atom Count62
Formal Charge0
Complexity1570
SMILES
CCN1C(=CC(=N1)C)C(=O)NC2=NC3=C(N2C/C=C/CN4C5=C(C=C(C=C5OCCCN6CCOCC6)C(=O)N)N=C4NC(=O)C7=CC(=NN7CC)C)C(=CC(=C3)C(=O)N)OC
InChI
InChI=1S/C42H51N13O7/c1-6-54-31(19-25(3)49-54)39(58)47-41-45-29-21-27(37(43)56)23-33(60-5)35(29)52(41)12-8-9-13-53-36-30(46-42(53)48-40(59)32-20-26(4)50-55(32)7-2)22-28(38(44)57)24-34(36)62-16-10-11-51-14-17-61-18-15-51/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,43,56)(H2,44,57)(H,45,47,58)(H,46,48,59)/b9-8+
InChIKey
JGLMVXWAHNTPRF-CMDGGOBGSA-N
Chemical Structure
2D Structure
2D structure of Diabzi sting agonist-1
CAS: 2138498-18-5
CID: 131986624
Formula: C42H51N13O7
MW: 849.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight849.9
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count18
Exact Mass849.40344102
Monoisotopic Mass849.40344102
Topological Polar Surface Area247 Ų
Heavy Atom Count62
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
S8796-01DiABZI STING agonist (Compound 3)
NKD29933-01Diabzi sting agonist-1
NKD29934-01DiABZI STING agonist-1 trihydrochloride
A21688-5DiABZI STING agonist-1 5mg
BUP02510-01DiABZI STING agonist-1 (Tautomerism)
A21688-10DiABZI STING agonist-1 10mg
HY-112921B-01DiABZI STING agonist-1 (trihydrochloride)
A21688-1DiABZI STING agonist-1 1mg

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